ChemWiki - User contributions [en]

Absolute Configuration Determined by Chiroptical Calculations

2011-09-19T17:34:48Z

Ypl07: /* Simulation Methods */

=Simulation Methods=

==Optimisation==
First of all, the basic molecular structures are either builded by [https://wiki.ch.ic.ac.uk/wiki/index.php?title=Mod:organic#Modelling_using_Molecular_Mechanics Molecular Mechanics] or using the CIF file from [http://webcsd.ccdc.cam.ac.uk/ Cambridge Structural Database]. After the initial model is builded, the molecular geometry is optimised again using DFT methods. The basis set used starts from small one and increases step by step untile the level of theory for the later calculations. (e.g. M062X/6-311++G(d,p) is chosen for the ECD calculation, the optimisation should also compute at the same level of theory.) My personal preference are 3-21G → 6-31G → 6-31G(d,p) → 6-31++G(d,p) → 6-311++(d,p). B3LYP is a very efficient functional, so I prefer to optimise the geometry using B3LYP functional first, then move to the chosen DFT methods for later calculations.

==Electronic Circular Dichroism Calculations==
The detailed ECD calculation methods and Gaussian key words can be found in [https://wiki.ch.ic.ac.uk/wiki/index.php?title=Mod:organic#Procedure_for_the_CD_.28Circular_Dichroism.29_Spectrum here]. My personal preference of DFT method for ECD calculation is M062X/6-31+G(d,p)with CPCM. Larger basis sets can be used if the resulting spectrum is not conclusive, but from my experence, this DFT method could satisfy most of molecules. If the calculated spectrum is not in good agreement with the literature, you should always re-exam the optimised geometry.

==Vibrational circular Dichroism Calculations==
==Specific Rotation Calculations==
I personally do not trust the specific rotation calculations. In most of cases, it gives useless results and I have to avoid to discuss the calculated specific rotation in the report or paper. The detailed method to compute specific rotation is [https://wiki.ch.ic.ac.uk/wiki/index.php?title=Mod:organic#Procedure_for_Optical_Rotation here]. I have not found any perticular DFT method that would normally produce reliable results yet. There is one review paper talked about the current state of Ab initio calculation of optical rotation and electronic circular dichroism.<ref name=currentstate>T. D. Crawford, M. C. Tam and M. L. Abrams, ''The Journal of Physical Chemistry A'', 2007, '''111''', 12057-12068. {{DOI|10.1021/jp075046u}}</ref>

==NMR Calculations==
The detailed simulation method is [https://wiki.ch.ic.ac.uk/wiki/index.php?title=Mod:organic#Predicting_the_13C_NMR_Spectrum_of_a_compound here]. M062X/pcS-2 is my personal favourate DFT method. PcS-2 is a special basis set designed for NMR calculations. It can be downloaded in [https://bse.pnl.gov/bse/portal EMSL Basis set Exchange website].

==Free Energy Calculations==

=Selected Molecules=
[[Brevianamide_A]]: ECD calculations, Specific Rotation Calculations, 13C NMR Calculations
=Reference=
<references/>

Absolute Configuration Determined by Chiroptical Calculations

2011-09-19T17:33:46Z

Ypl07: /* NMR Calculations */

=Simulation Methods=
There are six simulation methods are used in this project.
==Optimisation==
First of all, the basic molecular structures are either builded by [https://wiki.ch.ic.ac.uk/wiki/index.php?title=Mod:organic#Modelling_using_Molecular_Mechanics Molecular Mechanics] or using the CIF file from [http://webcsd.ccdc.cam.ac.uk/ Cambridge Structural Database]. After the initial model is builded, the molecular geometry is optimised again using DFT methods. The basis set used starts from small one and increases step by step untile the level of theory for the later calculations. (e.g. M062X/6-311++G(d,p) is chosen for the ECD calculation, the optimisation should also compute at the same level of theory.) My personal preference are 3-21G → 6-31G → 6-31G(d,p) → 6-31++G(d,p) → 6-311++(d,p). B3LYP is a very efficient functional, so I prefer to optimise the geometry using B3LYP functional first, then move to the chosen DFT methods for later calculations.

==Electronic Circular Dichroism Calculations==
The detailed ECD calculation methods and Gaussian key words can be found in [https://wiki.ch.ic.ac.uk/wiki/index.php?title=Mod:organic#Procedure_for_the_CD_.28Circular_Dichroism.29_Spectrum here]. My personal preference of DFT method for ECD calculation is M062X/6-31+G(d,p)with CPCM. Larger basis sets can be used if the resulting spectrum is not conclusive, but from my experence, this DFT method could satisfy most of molecules. If the calculated spectrum is not in good agreement with the literature, you should always re-exam the optimised geometry.

==Vibrational circular Dichroism Calculations==
==Specific Rotation Calculations==
I personally do not trust the specific rotation calculations. In most of cases, it gives useless results and I have to avoid to discuss the calculated specific rotation in the report or paper. The detailed method to compute specific rotation is [https://wiki.ch.ic.ac.uk/wiki/index.php?title=Mod:organic#Procedure_for_Optical_Rotation here]. I have not found any perticular DFT method that would normally produce reliable results yet. There is one review paper talked about the current state of Ab initio calculation of optical rotation and electronic circular dichroism.<ref name=currentstate>T. D. Crawford, M. C. Tam and M. L. Abrams, ''The Journal of Physical Chemistry A'', 2007, '''111''', 12057-12068. {{DOI|10.1021/jp075046u}}</ref>

==NMR Calculations==
The detailed simulation method is [https://wiki.ch.ic.ac.uk/wiki/index.php?title=Mod:organic#Predicting_the_13C_NMR_Spectrum_of_a_compound here]. M062X/pcS-2 is my personal favourate DFT method. PcS-2 is a special basis set designed for NMR calculations. It can be downloaded in [https://bse.pnl.gov/bse/portal EMSL Basis set Exchange website].

==Free Energy Calculations==
=Selected Molecules=
[[Brevianamide_A]]: ECD calculations, Specific Rotation Calculations, 13C NMR Calculations
=Reference=
<references/>

Absolute Configuration Determined by Chiroptical Calculations

2011-09-19T17:28:43Z

Ypl07: /* Specific Rotation Calculations */

=Simulation Methods=
There are six simulation methods are used in this project.
==Optimisation==
First of all, the basic molecular structures are either builded by [https://wiki.ch.ic.ac.uk/wiki/index.php?title=Mod:organic#Modelling_using_Molecular_Mechanics Molecular Mechanics] or using the CIF file from [http://webcsd.ccdc.cam.ac.uk/ Cambridge Structural Database]. After the initial model is builded, the molecular geometry is optimised again using DFT methods. The basis set used starts from small one and increases step by step untile the level of theory for the later calculations. (e.g. M062X/6-311++G(d,p) is chosen for the ECD calculation, the optimisation should also compute at the same level of theory.) My personal preference are 3-21G → 6-31G → 6-31G(d,p) → 6-31++G(d,p) → 6-311++(d,p). B3LYP is a very efficient functional, so I prefer to optimise the geometry using B3LYP functional first, then move to the chosen DFT methods for later calculations.

==Electronic Circular Dichroism Calculations==
The detailed ECD calculation methods and Gaussian key words can be found in [https://wiki.ch.ic.ac.uk/wiki/index.php?title=Mod:organic#Procedure_for_the_CD_.28Circular_Dichroism.29_Spectrum here]. My personal preference of DFT method for ECD calculation is M062X/6-31+G(d,p)with CPCM. Larger basis sets can be used if the resulting spectrum is not conclusive, but from my experence, this DFT method could satisfy most of molecules. If the calculated spectrum is not in good agreement with the literature, you should always re-exam the optimised geometry.

==Vibrational circular Dichroism Calculations==
==Specific Rotation Calculations==
I personally do not trust the specific rotation calculations. In most of cases, it gives useless results and I have to avoid to discuss the calculated specific rotation in the report or paper. The detailed method to compute specific rotation is [https://wiki.ch.ic.ac.uk/wiki/index.php?title=Mod:organic#Procedure_for_Optical_Rotation here]. I have not found any perticular DFT method that would normally produce reliable results yet. There is one review paper talked about the current state of Ab initio calculation of optical rotation and electronic circular dichroism.<ref name=currentstate>T. D. Crawford, M. C. Tam and M. L. Abrams, ''The Journal of Physical Chemistry A'', 2007, '''111''', 12057-12068. {{DOI|10.1021/jp075046u}}</ref>

==NMR Calculations==
==Free Energy Calculations==
=Selected Molecules=
[[Brevianamide_A]]: ECD calculations, Specific Rotation Calculations, 13C NMR Calculations
=Reference=
<references/>

Absolute Configuration Determined by Chiroptical Calculations

2011-09-19T17:27:41Z

Ypl07:

=Simulation Methods=
There are six simulation methods are used in this project.
==Optimisation==
First of all, the basic molecular structures are either builded by [https://wiki.ch.ic.ac.uk/wiki/index.php?title=Mod:organic#Modelling_using_Molecular_Mechanics Molecular Mechanics] or using the CIF file from [http://webcsd.ccdc.cam.ac.uk/ Cambridge Structural Database]. After the initial model is builded, the molecular geometry is optimised again using DFT methods. The basis set used starts from small one and increases step by step untile the level of theory for the later calculations. (e.g. M062X/6-311++G(d,p) is chosen for the ECD calculation, the optimisation should also compute at the same level of theory.) My personal preference are 3-21G → 6-31G → 6-31G(d,p) → 6-31++G(d,p) → 6-311++(d,p). B3LYP is a very efficient functional, so I prefer to optimise the geometry using B3LYP functional first, then move to the chosen DFT methods for later calculations.

==Electronic Circular Dichroism Calculations==
The detailed ECD calculation methods and Gaussian key words can be found in [https://wiki.ch.ic.ac.uk/wiki/index.php?title=Mod:organic#Procedure_for_the_CD_.28Circular_Dichroism.29_Spectrum here]. My personal preference of DFT method for ECD calculation is M062X/6-31+G(d,p)with CPCM. Larger basis sets can be used if the resulting spectrum is not conclusive, but from my experence, this DFT method could satisfy most of molecules. If the calculated spectrum is not in good agreement with the literature, you should always re-exam the optimised geometry.

==Vibrational circular Dichroism Calculations==
==Specific Rotation Calculations==
I personally do not trust the specific rotation calculations. In most of cases, it gives useless results and I have to avoid to discuss the calculated specific rotation in the report or paper. The detailed method to compute specific rotation is [https://wiki.ch.ic.ac.uk/wiki/index.php?title=Mod:organic#Procedure_for_Optical_Rotation here]. I have not found any perticular DFT method that would normally produce reliable results yet. There is one review paper talked about the current state of Ab initio calculation of optical rotation and electronic circular dichroism <ref name=currentstate>T. D. Crawford, M. C. Tam and M. L. Abrams, ''The Journal of Physical Chemistry A'', 2007, '''111''', 12057-12068. {{DOI|10.1021/jp075046u}}</ref>

==NMR Calculations==
==Free Energy Calculations==
=Selected Molecules=
[[Brevianamide_A]]: ECD calculations, Specific Rotation Calculations, 13C NMR Calculations
=Reference=
<references/>

Absolute Configuration Determined by Chiroptical Calculations

2011-09-19T17:27:05Z

Ypl07: /* Specific Rotation Calculations */

=Simulation Methods=
There are six simulation methods are used in this project.
==Optimisation==
First of all, the basic molecular structures are either builded by [https://wiki.ch.ic.ac.uk/wiki/index.php?title=Mod:organic#Modelling_using_Molecular_Mechanics Molecular Mechanics] or using the CIF file from [http://webcsd.ccdc.cam.ac.uk/ Cambridge Structural Database]. After the initial model is builded, the molecular geometry is optimised again using DFT methods. The basis set used starts from small one and increases step by step untile the level of theory for the later calculations. (e.g. M062X/6-311++G(d,p) is chosen for the ECD calculation, the optimisation should also compute at the same level of theory.) My personal preference are 3-21G → 6-31G → 6-31G(d,p) → 6-31++G(d,p) → 6-311++(d,p). B3LYP is a very efficient functional, so I prefer to optimise the geometry using B3LYP functional first, then move to the chosen DFT methods for later calculations.

==Electronic Circular Dichroism Calculations==
The detailed ECD calculation methods and Gaussian key words can be found in [https://wiki.ch.ic.ac.uk/wiki/index.php?title=Mod:organic#Procedure_for_the_CD_.28Circular_Dichroism.29_Spectrum here]. My personal preference of DFT method for ECD calculation is M062X/6-31+G(d,p)with CPCM. Larger basis sets can be used if the resulting spectrum is not conclusive, but from my experence, this DFT method could satisfy most of molecules. If the calculated spectrum is not in good agreement with the literature, you should always re-exam the optimised geometry.

==Vibrational circular Dichroism Calculations==
==Specific Rotation Calculations==
I personally do not trust the specific rotation calculations. In most of cases, it gives useless results and I have to avoid to discuss the calculated specific rotation in the report or paper. The detailed method to compute specific rotation is [https://wiki.ch.ic.ac.uk/wiki/index.php?title=Mod:organic#Procedure_for_Optical_Rotation here]. I have not found any perticular DFT method that would normally produce reliable results yet. There is one review paper talked about the current state of Ab initio calculation of optical rotation and electronic circular dichroism <ref name=currentstate>T. D. Crawford, M. C. Tam and M. L. Abrams, ''The Journal of Physical Chemistry A'', 2007, '''111''', 12057-12068. {{DOI|10.1021/jp075046u}}</ref>

==NMR Calculations==
==Free Energy Calculations==
=Selected Molecules=
[[Brevianamide_A]]: ECD calculations, Specific Rotation Calculations, 13C NMR Calculations

Absolute Configuration Determined by Chiroptical Calculations

2011-09-19T17:17:13Z

Ypl07: /* Electronic Circular Dichroism Calculations */

Absolute Configuration Determined by Chiroptical Calculations

2011-09-19T17:12:30Z

Ypl07: /* Electronic Circular Dichroism Calculations */

Absolute Configuration Determined by Chiroptical Calculations

2011-09-19T17:09:44Z

Ypl07: /* Electronic Circular Dichroism Calculations */

Absolute Configuration Determined by Chiroptical Calculations

2011-09-19T17:08:10Z

Ypl07: /* Optimisation */

Absolute Configuration Determined by Chiroptical Calculations

2011-09-19T17:06:53Z

Ypl07: /* Optimisation */

=Simulation Methods=
There are six simulation methods are used in this project.
==Optimisation==
First of all, the basic molecular structures are either builded by [[Mod:organic]] or using the CIF file from [http://webcsd.ccdc.cam.ac.uk/ Cambridge Structural Database]. After the initial model is builded, the molecular geometry is optimised again using DFT methods. The basis set used starts from small one and increases step by step untile the level of theory for the later calculations. (e.g. M062X/6-311++G(d,p) is chosen for the ECD calculation, the optimisation should also compute at the same level of theory.) My personal preference are 3-21G → 6-31G → 6-31G(d,p) → 6-31++G(d,p) → 6-311++(d,p). B3LYP is a very efficient functional, so I prefer to optimise the geometry using B3LYP functional first, then move to the chosen DFT methods for later calculations.

==Electronic Circular Dichroism Calculations==
The aim of this project is to develope a cost-efficient and reliable computational method to assign the absolute configuration of chiral optical molecules by calculating electronic circular dichroism (ECD).
==Vibrational circular Dichroism Calculations==
==Specific Rotation Calculations==
==NMR Calculations==
==Free Energy Calculations==
=Selected Molecules=
[[Brevianamide_A]]: ECD calculations, Specific Rotation Calculations, 13C NMR Calculations

Absolute Configuration Determined by Chiroptical Calculations

2011-09-19T17:06:18Z

Ypl07:

=Simulation Methods=
There are six simulation methods are used in this project.
==Optimisation==
First of all, the basic molecular structures are either builded by [[Mod:organic#Modelling_using_Molecular_Mechanics molecular mechanics]] or using the CIF file from [http://webcsd.ccdc.cam.ac.uk/ Cambridge Structural Database]. After the initial model is builded, the molecular geometry is optimised again using DFT methods. The basis set used starts from small one and increases step by step untile the level of theory for the later calculations. (e.g. M062X/6-311++G(d,p) is chosen for the ECD calculation, the optimisation should also compute at the same level of theory.) My personal preference are 3-21G → 6-31G → 6-31G(d,p) → 6-31++G(d,p) → 6-311++(d,p). B3LYP is a very efficient functional, so I prefer to optimise the geometry using B3LYP functional first, then move to the chosen DFT methods for later calculations.
==Electronic Circular Dichroism Calculations==
The aim of this project is to develope a cost-efficient and reliable computational method to assign the absolute configuration of chiral optical molecules by calculating electronic circular dichroism (ECD).
==Vibrational circular Dichroism Calculations==
==Specific Rotation Calculations==
==NMR Calculations==
==Free Energy Calculations==
=Selected Molecules=
[[Brevianamide_A]]: ECD calculations, Specific Rotation Calculations, 13C NMR Calculations

Calculation:ECD

2011-09-19T16:46:11Z

Ypl07: Blanked the page

Absolute Configuration Determined by Chiroptical Calculations

2011-09-19T16:45:10Z

Ypl07: /* Selected Molecules */

=Electronic Circular Dichroism Calculations=
The aim of this project is to develope a cost-efficient and reliable computational method to assign the absolute configuration of chiral optical molecules by calculating electronic circular dichroism (ECD).
=Selected Molecules=
[[Brevianamide_A]]: ECD calculations, Specific Rotation Calculations, 13C NMR Calculations

Absolute Configuration Determined by Chiroptical Calculations

2011-09-19T16:45:02Z

Ypl07:

=Electronic Circular Dichroism Calculations=
The aim of this project is to develope a cost-efficient and reliable computational method to assign the absolute configuration of chiral optical molecules by calculating electronic circular dichroism (ECD).
=Selected Molecules=
[[Brevianamide_A]]:ECD calculations, Specific Rotation Calculations, 13C NMR Calculations

Absolute Configuration Determined by Chiroptical Calculations

2011-09-19T16:43:49Z

Ypl07: Created page with "=Electronic Circular Dichroism Calculations= The aim of this project is to develope a cost-efficient and reliable computational method to assign the absolute configuration of chi..."

Brevianamide A

2011-09-19T16:40:55Z

Ypl07: /* Specific Rotation Calculation */

=(+)-Brevianamide A=
==Molecular Structure and Experimental ECD Spectrum==

[[Image:Brevianamide_A.gif|thumb|600px| left | 2D Molecular Structure of (+)-Brevianamide A ]]
<jmol><jmolApplet><title>(+)-Brevianamide A</title><color>white</color>
<size>400</size>
<uploadedFileContents>3D_brevianamide_A.mol</uploadedFileContents>
</jmolApplet></jmol>
 
{| width="70%" border="1"
|-
| align="center" | Similar molecule in CSD
| align="center" | Entry
| align="center" | Reference
|-
| align="center" | 5-bromobrevianamide A
| align="center" | BREVIA
| align="center" | <ref name="5-bromobrevianamide_A"> J. Coetzer, ''Acta Cryst.,'' 1974, '''B30''', 2254-2256. {{DOI|10.1107/S0567740874006881}}</ref>
|}

==ECD Calculations==
===B3LYP Functional===
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | B3LYP
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8817 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8834 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8645 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8827 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8838 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8841 D-Space]
|}
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | B3LYP
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8766 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8765 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8789 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8785 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8784 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8779 D-Space]
|-
| align="center" | B3LYP
| align="center" | cc-pV++(T+d)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8757 D-Space]
|}

===CAM-B3LYP Functional===
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | CAM-B3LYP
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8816 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8828 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8845 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8820 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8829 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8643 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | cc-pV++(T+d)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8812 D-Space]
|}
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | CAM-B3LYP
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8774 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8771 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8768 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8763 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8788 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8787 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | cc-pV++(T+d)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8630 D-Space]
|}

===LC-BLYP Functional===
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | LC-BLYP
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8818 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8844 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8832 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8642 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8831 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8842 D-Space]
|}
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | LC-BLYP
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8769 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8762 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8761 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8760 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8759 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8758 D-Space]
|}

===M06 Functional===
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | M06
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8819 D-Space]
|-
| align="center" | M06
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8826 D-Space]
|-
| align="center" | M06
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8843 D-Space]
|-
| align="center" | M06
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8839 D-Space]
|-
| align="center" | M06
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8830 D-Space]
|-
| align="center" | M06
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8836 D-Space]
|}
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | M06
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8778 D-Space]
|-
| align="center" | M06
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8641 D-Space]
|-
| align="center" | M06
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8773 D-Space]
|-
| align="center" | M06
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8772 D-Space]
|-
| align="center" | M06
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8767 D-Space]
|-
| align="center" | M06
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8764 D-Space]
|-
| align="center" | M06
| align="center" | cc-pV++(T+d)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8756 D-Space]
|}

===M062X Functional===
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | M062X
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8822 D-Space]
|-
| align="center" | M062X
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8644 D-Space]
|-
| align="center" | M062X
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8824 D-Space]
|-
| align="center" | M062X
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8840 D-Space]
|-
| align="center" | M062X
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8837 D-Space]
|-
| align="center" | M062X
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8538 D-Space]
|-
| align="center" | M062X
| align="center" | cc-pV++(T+d)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8813 D-Space]
|}
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | M062X
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8786 D-Space]
|-
| align="center" | M062X
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8783 D-Space]
|-
| align="center" | M062X
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8780 D-Space]
|-
| align="center" | M062X
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8777 D-Space]
|-
| align="center" | M062X
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8640 D-Space]
|-
| align="center" | M062X
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8537 D-Space]
|-
| align="center" | M062X
| align="center" | cc-pV++(T+d)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8755 D-Space]
|}

===wB97XD Functional===
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | wB97XD
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8815 D-Space]
|-
| align="center" | wB97XD
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8833 D-Space]
|-
| align="center" | wB97XD
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8823 D-Space]
|-
| align="center" | wB97XD
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8821 D-Space]
|-
| align="center" | wB97XD
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8835 D-Space]
|-
| align="center" | wB97XD
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8825 D-Space]
|}
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | wB97XD
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8782 D-Space]
|-
| align="center" | wB97XD
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8781 D-Space]
|-
| align="center" | wB97XD
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8776 D-Space]
|-
| align="center" | wB97XD
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8639 D-Space]
|-
| align="center" | wB97XD
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8775 D-Space]
|-
| align="center" | wB97XD
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8770 D-Space]
|-
| align="center" | wB97XD
| align="center" | cc-pV++(T+d)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8615 D-Space]
|}
==Specific Rotation Calculation==
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
| align="center" | Calc. Specific Rotation (deg)
| align="center" | Expt. Specific Rotation (deg)
|-
| align="center" | M062X
| align="center" | 6-311++G(d,p)
| align="center" | CPCM
| align="center" | MeOH
| align="center" | [https://wiki.ch.ic.ac.uk/wiki/images/c/c3/Ypl07Log_45263%282%29.out log.file]
| align="center" | +228.90
| align="center" | +381<ref name="bre-A-OR">G. Bringmann, G. Lang, S. Steffens and K. Schaumann, ''Journal of Natural Products'', 2004, '''67''', 311-315.{{DOI|10.1021/np034015x}}</ref>
|}

==References==
<references/>

Brevianamide A

2011-09-19T16:40:30Z

Ypl07: /* Specific Rotation Calculation */

=(+)-Brevianamide A=
==Molecular Structure and Experimental ECD Spectrum==

[[Image:Brevianamide_A.gif|thumb|600px| left | 2D Molecular Structure of (+)-Brevianamide A ]]
<jmol><jmolApplet><title>(+)-Brevianamide A</title><color>white</color>
<size>400</size>
<uploadedFileContents>3D_brevianamide_A.mol</uploadedFileContents>
</jmolApplet></jmol>
 
{| width="70%" border="1"
|-
| align="center" | Similar molecule in CSD
| align="center" | Entry
| align="center" | Reference
|-
| align="center" | 5-bromobrevianamide A
| align="center" | BREVIA
| align="center" | <ref name="5-bromobrevianamide_A"> J. Coetzer, ''Acta Cryst.,'' 1974, '''B30''', 2254-2256. {{DOI|10.1107/S0567740874006881}}</ref>
|}

==ECD Calculations==
===B3LYP Functional===
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | B3LYP
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8817 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8834 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8645 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8827 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8838 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8841 D-Space]
|}
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | B3LYP
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8766 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8765 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8789 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8785 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8784 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8779 D-Space]
|-
| align="center" | B3LYP
| align="center" | cc-pV++(T+d)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8757 D-Space]
|}

===CAM-B3LYP Functional===
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | CAM-B3LYP
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8816 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8828 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8845 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8820 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8829 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8643 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | cc-pV++(T+d)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8812 D-Space]
|}
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | CAM-B3LYP
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8774 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8771 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8768 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8763 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8788 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8787 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | cc-pV++(T+d)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8630 D-Space]
|}

===LC-BLYP Functional===
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | LC-BLYP
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8818 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8844 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8832 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8642 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8831 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8842 D-Space]
|}
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | LC-BLYP
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8769 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8762 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8761 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8760 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8759 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8758 D-Space]
|}

===M06 Functional===
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | M06
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8819 D-Space]
|-
| align="center" | M06
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8826 D-Space]
|-
| align="center" | M06
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8843 D-Space]
|-
| align="center" | M06
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8839 D-Space]
|-
| align="center" | M06
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8830 D-Space]
|-
| align="center" | M06
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8836 D-Space]
|}
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | M06
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8778 D-Space]
|-
| align="center" | M06
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8641 D-Space]
|-
| align="center" | M06
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8773 D-Space]
|-
| align="center" | M06
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8772 D-Space]
|-
| align="center" | M06
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8767 D-Space]
|-
| align="center" | M06
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8764 D-Space]
|-
| align="center" | M06
| align="center" | cc-pV++(T+d)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8756 D-Space]
|}

===M062X Functional===
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | M062X
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8822 D-Space]
|-
| align="center" | M062X
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8644 D-Space]
|-
| align="center" | M062X
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8824 D-Space]
|-
| align="center" | M062X
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8840 D-Space]
|-
| align="center" | M062X
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8837 D-Space]
|-
| align="center" | M062X
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8538 D-Space]
|-
| align="center" | M062X
| align="center" | cc-pV++(T+d)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8813 D-Space]
|}
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | M062X
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8786 D-Space]
|-
| align="center" | M062X
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8783 D-Space]
|-
| align="center" | M062X
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8780 D-Space]
|-
| align="center" | M062X
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8777 D-Space]
|-
| align="center" | M062X
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8640 D-Space]
|-
| align="center" | M062X
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8537 D-Space]
|-
| align="center" | M062X
| align="center" | cc-pV++(T+d)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8755 D-Space]
|}

===wB97XD Functional===
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | wB97XD
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8815 D-Space]
|-
| align="center" | wB97XD
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8833 D-Space]
|-
| align="center" | wB97XD
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8823 D-Space]
|-
| align="center" | wB97XD
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8821 D-Space]
|-
| align="center" | wB97XD
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8835 D-Space]
|-
| align="center" | wB97XD
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8825 D-Space]
|}
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | wB97XD
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8782 D-Space]
|-
| align="center" | wB97XD
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8781 D-Space]
|-
| align="center" | wB97XD
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8776 D-Space]
|-
| align="center" | wB97XD
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8639 D-Space]
|-
| align="center" | wB97XD
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8775 D-Space]
|-
| align="center" | wB97XD
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8770 D-Space]
|-
| align="center" | wB97XD
| align="center" | cc-pV++(T+d)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8615 D-Space]
|}
==Specific Rotation Calculation==
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
| align="center" | Calc. Specific Rotation (deg)
| align="center" | Expt. Specific Rotation (deg)
|-
| align="center" | M062X
| align="center" | 6-311++G(d,p)
| align="center" | CPCM
| align="center" | MeOH
| align="center" | [https://wiki.ch.ic.ac.uk/wiki/images/c/c3/Ypl07Log_45263%282%29.out]
| align="center" | +228.90
| align="center" | +381<ref name="bre-A-OR">G. Bringmann, G. Lang, S. Steffens and K. Schaumann, ''Journal of Natural Products'', 2004, '''67''', 311-315.{{DOI|10.1021/np034015x}}</ref>
|}

==References==
<references/>

Brevianamide A

2011-09-19T16:40:17Z

Ypl07: /* Specific Rotation Calculation */

=(+)-Brevianamide A=
==Molecular Structure and Experimental ECD Spectrum==

[[Image:Brevianamide_A.gif|thumb|600px| left | 2D Molecular Structure of (+)-Brevianamide A ]]
<jmol><jmolApplet><title>(+)-Brevianamide A</title><color>white</color>
<size>400</size>
<uploadedFileContents>3D_brevianamide_A.mol</uploadedFileContents>
</jmolApplet></jmol>
 
{| width="70%" border="1"
|-
| align="center" | Similar molecule in CSD
| align="center" | Entry
| align="center" | Reference
|-
| align="center" | 5-bromobrevianamide A
| align="center" | BREVIA
| align="center" | <ref name="5-bromobrevianamide_A"> J. Coetzer, ''Acta Cryst.,'' 1974, '''B30''', 2254-2256. {{DOI|10.1107/S0567740874006881}}</ref>
|}

==ECD Calculations==
===B3LYP Functional===
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | B3LYP
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8817 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8834 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8645 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8827 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8838 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8841 D-Space]
|}
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | B3LYP
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8766 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8765 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8789 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8785 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8784 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8779 D-Space]
|-
| align="center" | B3LYP
| align="center" | cc-pV++(T+d)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8757 D-Space]
|}

===CAM-B3LYP Functional===
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | CAM-B3LYP
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8816 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8828 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8845 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8820 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8829 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8643 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | cc-pV++(T+d)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8812 D-Space]
|}
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | CAM-B3LYP
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8774 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8771 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8768 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8763 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8788 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8787 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | cc-pV++(T+d)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8630 D-Space]
|}

===LC-BLYP Functional===
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | LC-BLYP
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8818 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8844 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8832 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8642 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8831 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8842 D-Space]
|}
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | LC-BLYP
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8769 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8762 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8761 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8760 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8759 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8758 D-Space]
|}

===M06 Functional===
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | M06
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8819 D-Space]
|-
| align="center" | M06
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8826 D-Space]
|-
| align="center" | M06
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8843 D-Space]
|-
| align="center" | M06
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8839 D-Space]
|-
| align="center" | M06
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8830 D-Space]
|-
| align="center" | M06
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8836 D-Space]
|}
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | M06
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8778 D-Space]
|-
| align="center" | M06
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8641 D-Space]
|-
| align="center" | M06
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8773 D-Space]
|-
| align="center" | M06
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8772 D-Space]
|-
| align="center" | M06
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8767 D-Space]
|-
| align="center" | M06
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8764 D-Space]
|-
| align="center" | M06
| align="center" | cc-pV++(T+d)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8756 D-Space]
|}

===M062X Functional===
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | M062X
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8822 D-Space]
|-
| align="center" | M062X
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8644 D-Space]
|-
| align="center" | M062X
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8824 D-Space]
|-
| align="center" | M062X
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8840 D-Space]
|-
| align="center" | M062X
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8837 D-Space]
|-
| align="center" | M062X
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8538 D-Space]
|-
| align="center" | M062X
| align="center" | cc-pV++(T+d)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8813 D-Space]
|}
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | M062X
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8786 D-Space]
|-
| align="center" | M062X
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8783 D-Space]
|-
| align="center" | M062X
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8780 D-Space]
|-
| align="center" | M062X
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8777 D-Space]
|-
| align="center" | M062X
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8640 D-Space]
|-
| align="center" | M062X
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8537 D-Space]
|-
| align="center" | M062X
| align="center" | cc-pV++(T+d)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8755 D-Space]
|}

===wB97XD Functional===
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | wB97XD
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8815 D-Space]
|-
| align="center" | wB97XD
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8833 D-Space]
|-
| align="center" | wB97XD
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8823 D-Space]
|-
| align="center" | wB97XD
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8821 D-Space]
|-
| align="center" | wB97XD
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8835 D-Space]
|-
| align="center" | wB97XD
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8825 D-Space]
|}
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | wB97XD
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8782 D-Space]
|-
| align="center" | wB97XD
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8781 D-Space]
|-
| align="center" | wB97XD
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8776 D-Space]
|-
| align="center" | wB97XD
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8639 D-Space]
|-
| align="center" | wB97XD
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8775 D-Space]
|-
| align="center" | wB97XD
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8770 D-Space]
|-
| align="center" | wB97XD
| align="center" | cc-pV++(T+d)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8615 D-Space]
|}
==Specific Rotation Calculation==
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
| align="center" | Calc. Specific Rotation (deg)
| align="center" | Expt. Specific Rotation (deg)
|-
| align="center" | M062X
| align="center" | 6-311++G(d,p)
| align="center" | CPCM
| align="center" | MeOH
| align="center" | [[https://wiki.ch.ic.ac.uk/wiki/images/c/c3/Ypl07Log_45263%282%29.out]]
| align="center" | +228.90
| align="center" | +381<ref name="bre-A-OR">G. Bringmann, G. Lang, S. Steffens and K. Schaumann, ''Journal of Natural Products'', 2004, '''67''', 311-315.{{DOI|10.1021/np034015x}}</ref>
|}

==References==
<references/>

Brevianamide A

2011-09-19T16:40:03Z

Ypl07: /* Specific Rotation Calculation */

=(+)-Brevianamide A=
==Molecular Structure and Experimental ECD Spectrum==

[[Image:Brevianamide_A.gif|thumb|600px| left | 2D Molecular Structure of (+)-Brevianamide A ]]
<jmol><jmolApplet><title>(+)-Brevianamide A</title><color>white</color>
<size>400</size>
<uploadedFileContents>3D_brevianamide_A.mol</uploadedFileContents>
</jmolApplet></jmol>
 
{| width="70%" border="1"
|-
| align="center" | Similar molecule in CSD
| align="center" | Entry
| align="center" | Reference
|-
| align="center" | 5-bromobrevianamide A
| align="center" | BREVIA
| align="center" | <ref name="5-bromobrevianamide_A"> J. Coetzer, ''Acta Cryst.,'' 1974, '''B30''', 2254-2256. {{DOI|10.1107/S0567740874006881}}</ref>
|}

==ECD Calculations==
===B3LYP Functional===
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | B3LYP
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8817 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8834 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8645 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8827 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8838 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8841 D-Space]
|}
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | B3LYP
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8766 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8765 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8789 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8785 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8784 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8779 D-Space]
|-
| align="center" | B3LYP
| align="center" | cc-pV++(T+d)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8757 D-Space]
|}

===CAM-B3LYP Functional===
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | CAM-B3LYP
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8816 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8828 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8845 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8820 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8829 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8643 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | cc-pV++(T+d)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8812 D-Space]
|}
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | CAM-B3LYP
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8774 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8771 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8768 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8763 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8788 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8787 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | cc-pV++(T+d)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8630 D-Space]
|}

===LC-BLYP Functional===
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | LC-BLYP
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8818 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8844 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8832 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8642 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8831 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8842 D-Space]
|}
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | LC-BLYP
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8769 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8762 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8761 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8760 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8759 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8758 D-Space]
|}

===M06 Functional===
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | M06
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8819 D-Space]
|-
| align="center" | M06
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8826 D-Space]
|-
| align="center" | M06
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8843 D-Space]
|-
| align="center" | M06
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8839 D-Space]
|-
| align="center" | M06
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8830 D-Space]
|-
| align="center" | M06
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8836 D-Space]
|}
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | M06
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8778 D-Space]
|-
| align="center" | M06
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8641 D-Space]
|-
| align="center" | M06
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8773 D-Space]
|-
| align="center" | M06
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8772 D-Space]
|-
| align="center" | M06
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8767 D-Space]
|-
| align="center" | M06
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8764 D-Space]
|-
| align="center" | M06
| align="center" | cc-pV++(T+d)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8756 D-Space]
|}

===M062X Functional===
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | M062X
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8822 D-Space]
|-
| align="center" | M062X
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8644 D-Space]
|-
| align="center" | M062X
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8824 D-Space]
|-
| align="center" | M062X
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8840 D-Space]
|-
| align="center" | M062X
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8837 D-Space]
|-
| align="center" | M062X
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8538 D-Space]
|-
| align="center" | M062X
| align="center" | cc-pV++(T+d)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8813 D-Space]
|}
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | M062X
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8786 D-Space]
|-
| align="center" | M062X
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8783 D-Space]
|-
| align="center" | M062X
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8780 D-Space]
|-
| align="center" | M062X
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8777 D-Space]
|-
| align="center" | M062X
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8640 D-Space]
|-
| align="center" | M062X
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8537 D-Space]
|-
| align="center" | M062X
| align="center" | cc-pV++(T+d)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8755 D-Space]
|}

===wB97XD Functional===
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | wB97XD
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8815 D-Space]
|-
| align="center" | wB97XD
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8833 D-Space]
|-
| align="center" | wB97XD
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8823 D-Space]
|-
| align="center" | wB97XD
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8821 D-Space]
|-
| align="center" | wB97XD
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8835 D-Space]
|-
| align="center" | wB97XD
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8825 D-Space]
|}
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | wB97XD
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8782 D-Space]
|-
| align="center" | wB97XD
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8781 D-Space]
|-
| align="center" | wB97XD
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8776 D-Space]
|-
| align="center" | wB97XD
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8639 D-Space]
|-
| align="center" | wB97XD
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8775 D-Space]
|-
| align="center" | wB97XD
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8770 D-Space]
|-
| align="center" | wB97XD
| align="center" | cc-pV++(T+d)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8615 D-Space]
|}
==Specific Rotation Calculation==
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
| align="center" | Calc. Specific Rotation (deg)
| align="center" | Expt. Specific Rotation (deg)
|-
| align="center" | M062X
| align="center" | 6-311++G(d,p)
| align="center" | CPCM
| align="center" | MeOH
| align="center" | [[Ypl07Log_45263%282%29.out]]
| align="center" | +228.90
| align="center" | +381<ref name="bre-A-OR">G. Bringmann, G. Lang, S. Steffens and K. Schaumann, ''Journal of Natural Products'', 2004, '''67''', 311-315.{{DOI|10.1021/np034015x}}</ref>
|}

==References==
<references/>

Brevianamide A

2011-09-19T16:39:15Z

Ypl07: /* Specific Rotation Calculation */

=(+)-Brevianamide A=
==Molecular Structure and Experimental ECD Spectrum==

[[Image:Brevianamide_A.gif|thumb|600px| left | 2D Molecular Structure of (+)-Brevianamide A ]]
<jmol><jmolApplet><title>(+)-Brevianamide A</title><color>white</color>
<size>400</size>
<uploadedFileContents>3D_brevianamide_A.mol</uploadedFileContents>
</jmolApplet></jmol>
 
{| width="70%" border="1"
|-
| align="center" | Similar molecule in CSD
| align="center" | Entry
| align="center" | Reference
|-
| align="center" | 5-bromobrevianamide A
| align="center" | BREVIA
| align="center" | <ref name="5-bromobrevianamide_A"> J. Coetzer, ''Acta Cryst.,'' 1974, '''B30''', 2254-2256. {{DOI|10.1107/S0567740874006881}}</ref>
|}

==ECD Calculations==
===B3LYP Functional===
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | B3LYP
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8817 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8834 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8645 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8827 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8838 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8841 D-Space]
|}
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | B3LYP
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8766 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8765 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8789 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8785 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8784 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8779 D-Space]
|-
| align="center" | B3LYP
| align="center" | cc-pV++(T+d)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8757 D-Space]
|}

===CAM-B3LYP Functional===
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | CAM-B3LYP
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8816 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8828 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8845 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8820 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8829 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8643 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | cc-pV++(T+d)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8812 D-Space]
|}
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | CAM-B3LYP
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8774 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8771 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8768 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8763 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8788 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8787 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | cc-pV++(T+d)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8630 D-Space]
|}

===LC-BLYP Functional===
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | LC-BLYP
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8818 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8844 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8832 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8642 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8831 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8842 D-Space]
|}
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | LC-BLYP
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8769 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8762 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8761 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8760 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8759 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8758 D-Space]
|}

===M06 Functional===
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | M06
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8819 D-Space]
|-
| align="center" | M06
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8826 D-Space]
|-
| align="center" | M06
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8843 D-Space]
|-
| align="center" | M06
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8839 D-Space]
|-
| align="center" | M06
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8830 D-Space]
|-
| align="center" | M06
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8836 D-Space]
|}
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | M06
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8778 D-Space]
|-
| align="center" | M06
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8641 D-Space]
|-
| align="center" | M06
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8773 D-Space]
|-
| align="center" | M06
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8772 D-Space]
|-
| align="center" | M06
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8767 D-Space]
|-
| align="center" | M06
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8764 D-Space]
|-
| align="center" | M06
| align="center" | cc-pV++(T+d)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8756 D-Space]
|}

===M062X Functional===
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | M062X
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8822 D-Space]
|-
| align="center" | M062X
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8644 D-Space]
|-
| align="center" | M062X
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8824 D-Space]
|-
| align="center" | M062X
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8840 D-Space]
|-
| align="center" | M062X
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8837 D-Space]
|-
| align="center" | M062X
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8538 D-Space]
|-
| align="center" | M062X
| align="center" | cc-pV++(T+d)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8813 D-Space]
|}
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | M062X
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8786 D-Space]
|-
| align="center" | M062X
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8783 D-Space]
|-
| align="center" | M062X
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8780 D-Space]
|-
| align="center" | M062X
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8777 D-Space]
|-
| align="center" | M062X
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8640 D-Space]
|-
| align="center" | M062X
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8537 D-Space]
|-
| align="center" | M062X
| align="center" | cc-pV++(T+d)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8755 D-Space]
|}

===wB97XD Functional===
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | wB97XD
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8815 D-Space]
|-
| align="center" | wB97XD
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8833 D-Space]
|-
| align="center" | wB97XD
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8823 D-Space]
|-
| align="center" | wB97XD
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8821 D-Space]
|-
| align="center" | wB97XD
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8835 D-Space]
|-
| align="center" | wB97XD
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8825 D-Space]
|}
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | wB97XD
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8782 D-Space]
|-
| align="center" | wB97XD
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8781 D-Space]
|-
| align="center" | wB97XD
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8776 D-Space]
|-
| align="center" | wB97XD
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8639 D-Space]
|-
| align="center" | wB97XD
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8775 D-Space]
|-
| align="center" | wB97XD
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8770 D-Space]
|-
| align="center" | wB97XD
| align="center" | cc-pV++(T+d)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8615 D-Space]
|}
==Specific Rotation Calculation==
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
| align="center" | Calc. Specific Rotation (deg)
| align="center" | Expt. Specific Rotation (deg)
|-
| align="center" | M062X
| align="center" | 6-311++G(d,p)
| align="center" | CPCM
| align="center" | MeOH
| align="center" | [[Ypl07Log_45263(2).out]]
| align="center" | +228.90
| align="center" | +381<ref name="bre-A-OR">G. Bringmann, G. Lang, S. Steffens and K. Schaumann, ''Journal of Natural Products'', 2004, '''67''', 311-315.{{DOI|10.1021/np034015x}}</ref>
|}

==References==
<references/>

Brevianamide A

2011-09-19T16:38:34Z

Ypl07: /* Specific Rotation Calculation */

=(+)-Brevianamide A=
==Molecular Structure and Experimental ECD Spectrum==

[[Image:Brevianamide_A.gif|thumb|600px| left | 2D Molecular Structure of (+)-Brevianamide A ]]
<jmol><jmolApplet><title>(+)-Brevianamide A</title><color>white</color>
<size>400</size>
<uploadedFileContents>3D_brevianamide_A.mol</uploadedFileContents>
</jmolApplet></jmol>
 
{| width="70%" border="1"
|-
| align="center" | Similar molecule in CSD
| align="center" | Entry
| align="center" | Reference
|-
| align="center" | 5-bromobrevianamide A
| align="center" | BREVIA
| align="center" | <ref name="5-bromobrevianamide_A"> J. Coetzer, ''Acta Cryst.,'' 1974, '''B30''', 2254-2256. {{DOI|10.1107/S0567740874006881}}</ref>
|}

==ECD Calculations==
===B3LYP Functional===
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | B3LYP
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8817 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8834 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8645 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8827 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8838 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8841 D-Space]
|}
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | B3LYP
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8766 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8765 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8789 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8785 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8784 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8779 D-Space]
|-
| align="center" | B3LYP
| align="center" | cc-pV++(T+d)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8757 D-Space]
|}

===CAM-B3LYP Functional===
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | CAM-B3LYP
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8816 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8828 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8845 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8820 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8829 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8643 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | cc-pV++(T+d)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8812 D-Space]
|}
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | CAM-B3LYP
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8774 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8771 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8768 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8763 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8788 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8787 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | cc-pV++(T+d)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8630 D-Space]
|}

===LC-BLYP Functional===
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | LC-BLYP
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8818 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8844 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8832 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8642 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8831 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8842 D-Space]
|}
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | LC-BLYP
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8769 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8762 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8761 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8760 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8759 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8758 D-Space]
|}

===M06 Functional===
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | M06
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8819 D-Space]
|-
| align="center" | M06
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8826 D-Space]
|-
| align="center" | M06
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8843 D-Space]
|-
| align="center" | M06
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8839 D-Space]
|-
| align="center" | M06
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8830 D-Space]
|-
| align="center" | M06
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8836 D-Space]
|}
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | M06
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8778 D-Space]
|-
| align="center" | M06
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8641 D-Space]
|-
| align="center" | M06
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8773 D-Space]
|-
| align="center" | M06
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8772 D-Space]
|-
| align="center" | M06
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8767 D-Space]
|-
| align="center" | M06
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8764 D-Space]
|-
| align="center" | M06
| align="center" | cc-pV++(T+d)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8756 D-Space]
|}

===M062X Functional===
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | M062X
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8822 D-Space]
|-
| align="center" | M062X
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8644 D-Space]
|-
| align="center" | M062X
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8824 D-Space]
|-
| align="center" | M062X
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8840 D-Space]
|-
| align="center" | M062X
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8837 D-Space]
|-
| align="center" | M062X
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8538 D-Space]
|-
| align="center" | M062X
| align="center" | cc-pV++(T+d)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8813 D-Space]
|}
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | M062X
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8786 D-Space]
|-
| align="center" | M062X
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8783 D-Space]
|-
| align="center" | M062X
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8780 D-Space]
|-
| align="center" | M062X
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8777 D-Space]
|-
| align="center" | M062X
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8640 D-Space]
|-
| align="center" | M062X
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8537 D-Space]
|-
| align="center" | M062X
| align="center" | cc-pV++(T+d)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8755 D-Space]
|}

===wB97XD Functional===
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | wB97XD
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8815 D-Space]
|-
| align="center" | wB97XD
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8833 D-Space]
|-
| align="center" | wB97XD
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8823 D-Space]
|-
| align="center" | wB97XD
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8821 D-Space]
|-
| align="center" | wB97XD
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8835 D-Space]
|-
| align="center" | wB97XD
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8825 D-Space]
|}
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | wB97XD
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8782 D-Space]
|-
| align="center" | wB97XD
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8781 D-Space]
|-
| align="center" | wB97XD
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8776 D-Space]
|-
| align="center" | wB97XD
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8639 D-Space]
|-
| align="center" | wB97XD
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8775 D-Space]
|-
| align="center" | wB97XD
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8770 D-Space]
|-
| align="center" | wB97XD
| align="center" | cc-pV++(T+d)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8615 D-Space]
|}
==Specific Rotation Calculation==
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
| align="center" | Calc. Specific Rotation (deg)
| align="center" | Expt. Specific Rotation (deg)
|-
| align="center" | M062X
| align="center" | 6-311++G(d,p)
| align="center" | CPCM
| align="center" | MeOH
| align="center" | [[Ypl07Log_45263(2).out]]
| align="center" | +228.90
| align="center" | +381<ref name="bre-A-OR">G. Bringmann, G. Lang, S. Steffens and K. Schaumann, ''Journal of Natural Products'', 2004, '''67''', 311-315.[DOI|10.1021/np034015x]</ref>
|}

==References==
<references/>

Brevianamide A

2011-09-19T16:37:51Z

Ypl07: /* Molecular Structure and Experimental ECD Spectrum */

=(+)-Brevianamide A=
==Molecular Structure and Experimental ECD Spectrum==

[[Image:Brevianamide_A.gif|thumb|600px| left | 2D Molecular Structure of (+)-Brevianamide A ]]
<jmol><jmolApplet><title>(+)-Brevianamide A</title><color>white</color>
<size>400</size>
<uploadedFileContents>3D_brevianamide_A.mol</uploadedFileContents>
</jmolApplet></jmol>
 
{| width="70%" border="1"
|-
| align="center" | Similar molecule in CSD
| align="center" | Entry
| align="center" | Reference
|-
| align="center" | 5-bromobrevianamide A
| align="center" | BREVIA
| align="center" | <ref name="5-bromobrevianamide_A"> J. Coetzer, ''Acta Cryst.,'' 1974, '''B30''', 2254-2256. {{DOI|10.1107/S0567740874006881}}</ref>
|}

==ECD Calculations==
===B3LYP Functional===
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | B3LYP
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8817 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8834 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8645 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8827 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8838 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8841 D-Space]
|}
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | B3LYP
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8766 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8765 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8789 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8785 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8784 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8779 D-Space]
|-
| align="center" | B3LYP
| align="center" | cc-pV++(T+d)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8757 D-Space]
|}

===CAM-B3LYP Functional===
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | CAM-B3LYP
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8816 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8828 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8845 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8820 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8829 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8643 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | cc-pV++(T+d)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8812 D-Space]
|}
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | CAM-B3LYP
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8774 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8771 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8768 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8763 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8788 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8787 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | cc-pV++(T+d)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8630 D-Space]
|}

===LC-BLYP Functional===
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | LC-BLYP
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8818 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8844 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8832 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8642 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8831 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8842 D-Space]
|}
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | LC-BLYP
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8769 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8762 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8761 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8760 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8759 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8758 D-Space]
|}

===M06 Functional===
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | M06
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8819 D-Space]
|-
| align="center" | M06
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8826 D-Space]
|-
| align="center" | M06
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8843 D-Space]
|-
| align="center" | M06
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8839 D-Space]
|-
| align="center" | M06
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8830 D-Space]
|-
| align="center" | M06
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8836 D-Space]
|}
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | M06
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8778 D-Space]
|-
| align="center" | M06
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8641 D-Space]
|-
| align="center" | M06
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8773 D-Space]
|-
| align="center" | M06
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8772 D-Space]
|-
| align="center" | M06
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8767 D-Space]
|-
| align="center" | M06
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8764 D-Space]
|-
| align="center" | M06
| align="center" | cc-pV++(T+d)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8756 D-Space]
|}

===M062X Functional===
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | M062X
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8822 D-Space]
|-
| align="center" | M062X
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8644 D-Space]
|-
| align="center" | M062X
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8824 D-Space]
|-
| align="center" | M062X
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8840 D-Space]
|-
| align="center" | M062X
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8837 D-Space]
|-
| align="center" | M062X
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8538 D-Space]
|-
| align="center" | M062X
| align="center" | cc-pV++(T+d)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8813 D-Space]
|}
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | M062X
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8786 D-Space]
|-
| align="center" | M062X
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8783 D-Space]
|-
| align="center" | M062X
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8780 D-Space]
|-
| align="center" | M062X
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8777 D-Space]
|-
| align="center" | M062X
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8640 D-Space]
|-
| align="center" | M062X
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8537 D-Space]
|-
| align="center" | M062X
| align="center" | cc-pV++(T+d)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8755 D-Space]
|}

===wB97XD Functional===
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | wB97XD
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8815 D-Space]
|-
| align="center" | wB97XD
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8833 D-Space]
|-
| align="center" | wB97XD
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8823 D-Space]
|-
| align="center" | wB97XD
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8821 D-Space]
|-
| align="center" | wB97XD
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8835 D-Space]
|-
| align="center" | wB97XD
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8825 D-Space]
|}
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | wB97XD
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8782 D-Space]
|-
| align="center" | wB97XD
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8781 D-Space]
|-
| align="center" | wB97XD
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8776 D-Space]
|-
| align="center" | wB97XD
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8639 D-Space]
|-
| align="center" | wB97XD
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8775 D-Space]
|-
| align="center" | wB97XD
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8770 D-Space]
|-
| align="center" | wB97XD
| align="center" | cc-pV++(T+d)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8615 D-Space]
|}
==Specific Rotation Calculation==
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
| align="center" | Calc. Specific Rotation (deg)
| align="center" | Expt. Specific Rotation (deg)
|-
| align="center" | M062X
| align="center" | 6-311++G(d,p)
| align="center" | CPCM
| align="center" | MeOH
| align="center" | [[Ypl07Log_45263(2).out]]
| align="center" | +228.90
| align="center" | +381<ref name="bre-A-OR">G. Bringmann, G. Lang, S. Steffens and K. Schaumann, ''Journal of Natural Products'', 2004, '''67''', 311-315.</ref>
|}

==References==
<references/>

Brevianamide A

2011-09-19T16:36:56Z

Ypl07: /* Specific Rotation Calculation */

=(+)-Brevianamide A=
==Molecular Structure and Experimental ECD Spectrum==

[[Image:Brevianamide_A.gif|thumb|600px| left | 2D Molecular Structure of (+)-Brevianamide A ]]
<jmol><jmolApplet><title>(+)-Brevianamide A</title><color>white</color>
<size>400</size>
<uploadedFileContents>3D_brevianamide_A.mol</uploadedFileContents>
</jmolApplet></jmol>
 
{| width="70%" border="1"
|-
| align="center" | Similar molecule in CSD
| align="center" | Entry
| align="center" | Reference
|-
| align="center" | 5-bromobrevianamide A
| align="center" | BREVIA
| align="center" | <ref name="5-bromobrevianamide_A"> J. Coetzer, ''Acta Cryst.,'' '''1974,''' 2254-2256. {{DOI|10.1107/S0567740874006881}}</ref>
|}

==ECD Calculations==
===B3LYP Functional===
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | B3LYP
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8817 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8834 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8645 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8827 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8838 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8841 D-Space]
|}
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | B3LYP
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8766 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8765 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8789 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8785 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8784 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8779 D-Space]
|-
| align="center" | B3LYP
| align="center" | cc-pV++(T+d)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8757 D-Space]
|}

===CAM-B3LYP Functional===
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | CAM-B3LYP
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8816 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8828 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8845 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8820 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8829 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8643 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | cc-pV++(T+d)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8812 D-Space]
|}
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | CAM-B3LYP
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8774 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8771 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8768 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8763 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8788 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8787 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | cc-pV++(T+d)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8630 D-Space]
|}

===LC-BLYP Functional===
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | LC-BLYP
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8818 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8844 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8832 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8642 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8831 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8842 D-Space]
|}
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | LC-BLYP
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8769 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8762 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8761 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8760 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8759 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8758 D-Space]
|}

===M06 Functional===
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | M06
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8819 D-Space]
|-
| align="center" | M06
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8826 D-Space]
|-
| align="center" | M06
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8843 D-Space]
|-
| align="center" | M06
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8839 D-Space]
|-
| align="center" | M06
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8830 D-Space]
|-
| align="center" | M06
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8836 D-Space]
|}
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | M06
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8778 D-Space]
|-
| align="center" | M06
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8641 D-Space]
|-
| align="center" | M06
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8773 D-Space]
|-
| align="center" | M06
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8772 D-Space]
|-
| align="center" | M06
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8767 D-Space]
|-
| align="center" | M06
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8764 D-Space]
|-
| align="center" | M06
| align="center" | cc-pV++(T+d)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8756 D-Space]
|}

===M062X Functional===
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | M062X
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8822 D-Space]
|-
| align="center" | M062X
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8644 D-Space]
|-
| align="center" | M062X
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8824 D-Space]
|-
| align="center" | M062X
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8840 D-Space]
|-
| align="center" | M062X
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8837 D-Space]
|-
| align="center" | M062X
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8538 D-Space]
|-
| align="center" | M062X
| align="center" | cc-pV++(T+d)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8813 D-Space]
|}
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | M062X
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8786 D-Space]
|-
| align="center" | M062X
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8783 D-Space]
|-
| align="center" | M062X
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8780 D-Space]
|-
| align="center" | M062X
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8777 D-Space]
|-
| align="center" | M062X
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8640 D-Space]
|-
| align="center" | M062X
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8537 D-Space]
|-
| align="center" | M062X
| align="center" | cc-pV++(T+d)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8755 D-Space]
|}

===wB97XD Functional===
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | wB97XD
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8815 D-Space]
|-
| align="center" | wB97XD
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8833 D-Space]
|-
| align="center" | wB97XD
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8823 D-Space]
|-
| align="center" | wB97XD
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8821 D-Space]
|-
| align="center" | wB97XD
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8835 D-Space]
|-
| align="center" | wB97XD
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8825 D-Space]
|}
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | wB97XD
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8782 D-Space]
|-
| align="center" | wB97XD
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8781 D-Space]
|-
| align="center" | wB97XD
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8776 D-Space]
|-
| align="center" | wB97XD
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8639 D-Space]
|-
| align="center" | wB97XD
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8775 D-Space]
|-
| align="center" | wB97XD
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8770 D-Space]
|-
| align="center" | wB97XD
| align="center" | cc-pV++(T+d)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8615 D-Space]
|}
==Specific Rotation Calculation==
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
| align="center" | Calc. Specific Rotation (deg)
| align="center" | Expt. Specific Rotation (deg)
|-
| align="center" | M062X
| align="center" | 6-311++G(d,p)
| align="center" | CPCM
| align="center" | MeOH
| align="center" | [[Ypl07Log_45263(2).out]]
| align="center" | +228.90
| align="center" | +381<ref name="bre-A-OR">G. Bringmann, G. Lang, S. Steffens and K. Schaumann, ''Journal of Natural Products'', 2004, '''67''', 311-315.</ref>
|}

==References==
<references/>

Brevianamide A

2011-09-19T16:20:47Z

Ypl07: /* Specific Rotation Calculation */

=(+)-Brevianamide A=
==Molecular Structure and Experimental ECD Spectrum==

[[Image:Brevianamide_A.gif|thumb|600px| left | 2D Molecular Structure of (+)-Brevianamide A ]]
<jmol><jmolApplet><title>(+)-Brevianamide A</title><color>white</color>
<size>400</size>
<uploadedFileContents>3D_brevianamide_A.mol</uploadedFileContents>
</jmolApplet></jmol>
 
{| width="70%" border="1"
|-
| align="center" | Similar molecule in CSD
| align="center" | Entry
| align="center" | Reference
|-
| align="center" | 5-bromobrevianamide A
| align="center" | BREVIA
| align="center" | <ref name="5-bromobrevianamide_A"> J. Coetzer, ''Acta Cryst.,'' '''1974,''' 2254-2256. {{DOI|10.1107/S0567740874006881}}</ref>
|}

==ECD Calculations==
===B3LYP Functional===
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | B3LYP
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8817 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8834 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8645 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8827 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8838 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8841 D-Space]
|}
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | B3LYP
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8766 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8765 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8789 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8785 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8784 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8779 D-Space]
|-
| align="center" | B3LYP
| align="center" | cc-pV++(T+d)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8757 D-Space]
|}

===CAM-B3LYP Functional===
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | CAM-B3LYP
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8816 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8828 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8845 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8820 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8829 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8643 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | cc-pV++(T+d)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8812 D-Space]
|}
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | CAM-B3LYP
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8774 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8771 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8768 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8763 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8788 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8787 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | cc-pV++(T+d)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8630 D-Space]
|}

===LC-BLYP Functional===
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | LC-BLYP
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8818 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8844 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8832 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8642 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8831 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8842 D-Space]
|}
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | LC-BLYP
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8769 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8762 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8761 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8760 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8759 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8758 D-Space]
|}

===M06 Functional===
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | M06
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8819 D-Space]
|-
| align="center" | M06
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8826 D-Space]
|-
| align="center" | M06
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8843 D-Space]
|-
| align="center" | M06
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8839 D-Space]
|-
| align="center" | M06
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8830 D-Space]
|-
| align="center" | M06
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8836 D-Space]
|}
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | M06
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8778 D-Space]
|-
| align="center" | M06
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8641 D-Space]
|-
| align="center" | M06
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8773 D-Space]
|-
| align="center" | M06
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8772 D-Space]
|-
| align="center" | M06
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8767 D-Space]
|-
| align="center" | M06
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8764 D-Space]
|-
| align="center" | M06
| align="center" | cc-pV++(T+d)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8756 D-Space]
|}

===M062X Functional===
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | M062X
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8822 D-Space]
|-
| align="center" | M062X
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8644 D-Space]
|-
| align="center" | M062X
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8824 D-Space]
|-
| align="center" | M062X
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8840 D-Space]
|-
| align="center" | M062X
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8837 D-Space]
|-
| align="center" | M062X
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8538 D-Space]
|-
| align="center" | M062X
| align="center" | cc-pV++(T+d)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8813 D-Space]
|}
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | M062X
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8786 D-Space]
|-
| align="center" | M062X
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8783 D-Space]
|-
| align="center" | M062X
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8780 D-Space]
|-
| align="center" | M062X
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8777 D-Space]
|-
| align="center" | M062X
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8640 D-Space]
|-
| align="center" | M062X
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8537 D-Space]
|-
| align="center" | M062X
| align="center" | cc-pV++(T+d)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8755 D-Space]
|}

===wB97XD Functional===
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | wB97XD
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8815 D-Space]
|-
| align="center" | wB97XD
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8833 D-Space]
|-
| align="center" | wB97XD
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8823 D-Space]
|-
| align="center" | wB97XD
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8821 D-Space]
|-
| align="center" | wB97XD
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8835 D-Space]
|-
| align="center" | wB97XD
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8825 D-Space]
|}
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | wB97XD
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8782 D-Space]
|-
| align="center" | wB97XD
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8781 D-Space]
|-
| align="center" | wB97XD
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8776 D-Space]
|-
| align="center" | wB97XD
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8639 D-Space]
|-
| align="center" | wB97XD
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8775 D-Space]
|-
| align="center" | wB97XD
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8770 D-Space]
|-
| align="center" | wB97XD
| align="center" | cc-pV++(T+d)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8615 D-Space]
|}
==Specific Rotation Calculation==
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
| align="center" | Calc. Specific Rotation (deg)
| align="center" | Expt. Specific Rotation (deg)
|-
| align="center" | M062X
| align="center" | 6-311++G(d,p)
| align="center" | CPCM
| align="center" | MeOH
| align="center" | [[Ypl07Log_45263(2).out]]
| align="center" | +228.90
| align="center" | +381<ref name="bre-A-OR"></ref>
|}

==References==
<references/>

Brevianamide A

2011-09-19T15:53:28Z

Ypl07: /* (+)-Brevianamide A */

=(+)-Brevianamide A=
==Molecular Structure and Experimental ECD Spectrum==

[[Image:Brevianamide_A.gif|thumb|600px| left | 2D Molecular Structure of (+)-Brevianamide A ]]
<jmol><jmolApplet><title>(+)-Brevianamide A</title><color>white</color>
<size>400</size>
<uploadedFileContents>3D_brevianamide_A.mol</uploadedFileContents>
</jmolApplet></jmol>
 
{| width="70%" border="1"
|-
| align="center" | Similar molecule in CSD
| align="center" | Entry
| align="center" | Reference
|-
| align="center" | 5-bromobrevianamide A
| align="center" | BREVIA
| align="center" | <ref name="5-bromobrevianamide_A"> J. Coetzer, ''Acta Cryst.,'' '''1974,''' 2254-2256. {{DOI|10.1107/S0567740874006881}}</ref>
|}

==ECD Calculations==
===B3LYP Functional===
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | B3LYP
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8817 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8834 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8645 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8827 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8838 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8841 D-Space]
|}
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | B3LYP
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8766 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8765 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8789 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8785 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8784 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8779 D-Space]
|-
| align="center" | B3LYP
| align="center" | cc-pV++(T+d)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8757 D-Space]
|}

===CAM-B3LYP Functional===
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | CAM-B3LYP
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8816 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8828 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8845 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8820 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8829 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8643 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | cc-pV++(T+d)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8812 D-Space]
|}
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | CAM-B3LYP
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8774 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8771 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8768 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8763 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8788 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8787 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | cc-pV++(T+d)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8630 D-Space]
|}

===LC-BLYP Functional===
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | LC-BLYP
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8818 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8844 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8832 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8642 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8831 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8842 D-Space]
|}
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | LC-BLYP
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8769 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8762 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8761 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8760 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8759 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8758 D-Space]
|}

===M06 Functional===
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | M06
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8819 D-Space]
|-
| align="center" | M06
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8826 D-Space]
|-
| align="center" | M06
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8843 D-Space]
|-
| align="center" | M06
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8839 D-Space]
|-
| align="center" | M06
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8830 D-Space]
|-
| align="center" | M06
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8836 D-Space]
|}
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | M06
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8778 D-Space]
|-
| align="center" | M06
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8641 D-Space]
|-
| align="center" | M06
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8773 D-Space]
|-
| align="center" | M06
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8772 D-Space]
|-
| align="center" | M06
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8767 D-Space]
|-
| align="center" | M06
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8764 D-Space]
|-
| align="center" | M06
| align="center" | cc-pV++(T+d)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8756 D-Space]
|}

===M062X Functional===
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | M062X
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8822 D-Space]
|-
| align="center" | M062X
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8644 D-Space]
|-
| align="center" | M062X
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8824 D-Space]
|-
| align="center" | M062X
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8840 D-Space]
|-
| align="center" | M062X
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8837 D-Space]
|-
| align="center" | M062X
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8538 D-Space]
|-
| align="center" | M062X
| align="center" | cc-pV++(T+d)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8813 D-Space]
|}
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | M062X
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8786 D-Space]
|-
| align="center" | M062X
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8783 D-Space]
|-
| align="center" | M062X
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8780 D-Space]
|-
| align="center" | M062X
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8777 D-Space]
|-
| align="center" | M062X
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8640 D-Space]
|-
| align="center" | M062X
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8537 D-Space]
|-
| align="center" | M062X
| align="center" | cc-pV++(T+d)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8755 D-Space]
|}

===wB97XD Functional===
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | wB97XD
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8815 D-Space]
|-
| align="center" | wB97XD
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8833 D-Space]
|-
| align="center" | wB97XD
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8823 D-Space]
|-
| align="center" | wB97XD
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8821 D-Space]
|-
| align="center" | wB97XD
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8835 D-Space]
|-
| align="center" | wB97XD
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8825 D-Space]
|}
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | wB97XD
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8782 D-Space]
|-
| align="center" | wB97XD
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8781 D-Space]
|-
| align="center" | wB97XD
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8776 D-Space]
|-
| align="center" | wB97XD
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8639 D-Space]
|-
| align="center" | wB97XD
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8775 D-Space]
|-
| align="center" | wB97XD
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8770 D-Space]
|-
| align="center" | wB97XD
| align="center" | cc-pV++(T+d)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8615 D-Space]
|}
==Specific Rotation Calculation==
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
| align="center" | Calc. Specific Rotation (deg)
| align="center" | Expt. Specific Rotation (deg)
|-
| align="center" | M062X
| align="center" | 6-311++G(d,p)
| align="center" | CPCM
| align="center" | MeOH
| align="center" | [[Ypl07Log_45263(2).out‎]]
| align="center" | +228.90
| align="center" | +381<ref name=></ref>
|}
==References==
<references/>

File:Ypl07Log 45263(2).out

2011-09-19T15:50:22Z

Ypl07: specific rotation log file for (+)-brevianamide A in MeOH

specific rotation log file for (+)-brevianamide A in MeOH

Brevianamide A

2011-09-19T15:46:18Z

Ypl07: /* wB97XD Functional */

=(+)-Brevianamide A=
==Molecular Structure and Experimental ECD Spectrum==

[[Image:Brevianamide_A.gif|thumb|600px| left | 2D Molecular Structure of (+)-Brevianamide A ]]
<jmol><jmolApplet><title>(+)-Brevianamide A</title><color>white</color>
<size>400</size>
<uploadedFileContents>3D_brevianamide_A.mol</uploadedFileContents>
</jmolApplet></jmol>
 
{| width="70%" border="1"
|-
| align="center" | Similar molecule in CSD
| align="center" | Entry
| align="center" | Reference
|-
| align="center" | 5-bromobrevianamide A
| align="center" | BREVIA
| align="center" | <ref name="5-bromobrevianamide_A"> J. Coetzer, ''Acta Cryst.,'' '''1974,''' 2254-2256. {{DOI|10.1107/S0567740874006881}}</ref>
|}

==ECD Calculations==
===B3LYP Functional===
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | B3LYP
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8817 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8834 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8645 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8827 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8838 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8841 D-Space]
|}
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | B3LYP
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8766 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8765 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8789 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8785 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8784 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8779 D-Space]
|-
| align="center" | B3LYP
| align="center" | cc-pV++(T+d)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8757 D-Space]
|}

===CAM-B3LYP Functional===
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | CAM-B3LYP
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8816 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8828 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8845 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8820 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8829 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8643 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | cc-pV++(T+d)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8812 D-Space]
|}
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | CAM-B3LYP
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8774 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8771 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8768 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8763 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8788 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8787 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | cc-pV++(T+d)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8630 D-Space]
|}

===LC-BLYP Functional===
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | LC-BLYP
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8818 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8844 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8832 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8642 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8831 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8842 D-Space]
|}
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | LC-BLYP
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8769 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8762 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8761 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8760 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8759 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8758 D-Space]
|}

===M06 Functional===
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | M06
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8819 D-Space]
|-
| align="center" | M06
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8826 D-Space]
|-
| align="center" | M06
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8843 D-Space]
|-
| align="center" | M06
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8839 D-Space]
|-
| align="center" | M06
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8830 D-Space]
|-
| align="center" | M06
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8836 D-Space]
|}
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | M06
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8778 D-Space]
|-
| align="center" | M06
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8641 D-Space]
|-
| align="center" | M06
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8773 D-Space]
|-
| align="center" | M06
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8772 D-Space]
|-
| align="center" | M06
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8767 D-Space]
|-
| align="center" | M06
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8764 D-Space]
|-
| align="center" | M06
| align="center" | cc-pV++(T+d)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8756 D-Space]
|}

===M062X Functional===
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | M062X
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8822 D-Space]
|-
| align="center" | M062X
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8644 D-Space]
|-
| align="center" | M062X
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8824 D-Space]
|-
| align="center" | M062X
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8840 D-Space]
|-
| align="center" | M062X
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8837 D-Space]
|-
| align="center" | M062X
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8538 D-Space]
|-
| align="center" | M062X
| align="center" | cc-pV++(T+d)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8813 D-Space]
|}
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | M062X
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8786 D-Space]
|-
| align="center" | M062X
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8783 D-Space]
|-
| align="center" | M062X
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8780 D-Space]
|-
| align="center" | M062X
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8777 D-Space]
|-
| align="center" | M062X
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8640 D-Space]
|-
| align="center" | M062X
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8537 D-Space]
|-
| align="center" | M062X
| align="center" | cc-pV++(T+d)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8755 D-Space]
|}

===wB97XD Functional===
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | wB97XD
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8815 D-Space]
|-
| align="center" | wB97XD
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8833 D-Space]
|-
| align="center" | wB97XD
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8823 D-Space]
|-
| align="center" | wB97XD
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8821 D-Space]
|-
| align="center" | wB97XD
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8835 D-Space]
|-
| align="center" | wB97XD
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8825 D-Space]
|}
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | wB97XD
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8782 D-Space]
|-
| align="center" | wB97XD
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8781 D-Space]
|-
| align="center" | wB97XD
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8776 D-Space]
|-
| align="center" | wB97XD
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8639 D-Space]
|-
| align="center" | wB97XD
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8775 D-Space]
|-
| align="center" | wB97XD
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8770 D-Space]
|-
| align="center" | wB97XD
| align="center" | cc-pV++(T+d)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8615 D-Space]
|}

==References==
<references/>

Brevianamide A

2011-09-19T15:42:56Z

Ypl07: /* M06 Functional */

=(+)-Brevianamide A=
==Molecular Structure and Experimental ECD Spectrum==

[[Image:Brevianamide_A.gif|thumb|600px| left | 2D Molecular Structure of (+)-Brevianamide A ]]
<jmol><jmolApplet><title>(+)-Brevianamide A</title><color>white</color>
<size>400</size>
<uploadedFileContents>3D_brevianamide_A.mol</uploadedFileContents>
</jmolApplet></jmol>
 
{| width="70%" border="1"
|-
| align="center" | Similar molecule in CSD
| align="center" | Entry
| align="center" | Reference
|-
| align="center" | 5-bromobrevianamide A
| align="center" | BREVIA
| align="center" | <ref name="5-bromobrevianamide_A"> J. Coetzer, ''Acta Cryst.,'' '''1974,''' 2254-2256. {{DOI|10.1107/S0567740874006881}}</ref>
|}

==ECD Calculations==
===B3LYP Functional===
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | B3LYP
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8817 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8834 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8645 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8827 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8838 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8841 D-Space]
|}
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | B3LYP
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8766 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8765 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8789 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8785 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8784 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8779 D-Space]
|-
| align="center" | B3LYP
| align="center" | cc-pV++(T+d)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8757 D-Space]
|}

===CAM-B3LYP Functional===
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | CAM-B3LYP
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8816 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8828 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8845 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8820 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8829 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8643 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | cc-pV++(T+d)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8812 D-Space]
|}
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | CAM-B3LYP
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8774 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8771 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8768 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8763 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8788 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8787 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | cc-pV++(T+d)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8630 D-Space]
|}

===LC-BLYP Functional===
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | LC-BLYP
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8818 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8844 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8832 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8642 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8831 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8842 D-Space]
|}
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | LC-BLYP
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8769 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8762 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8761 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8760 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8759 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8758 D-Space]
|}

===M06 Functional===
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | M06
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8819 D-Space]
|-
| align="center" | M06
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8826 D-Space]
|-
| align="center" | M06
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8843 D-Space]
|-
| align="center" | M06
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8839 D-Space]
|-
| align="center" | M06
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8830 D-Space]
|-
| align="center" | M06
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8836 D-Space]
|}
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | M06
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8778 D-Space]
|-
| align="center" | M06
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8641 D-Space]
|-
| align="center" | M06
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8773 D-Space]
|-
| align="center" | M06
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8772 D-Space]
|-
| align="center" | M06
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8767 D-Space]
|-
| align="center" | M06
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8764 D-Space]
|-
| align="center" | M06
| align="center" | cc-pV++(T+d)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8756 D-Space]
|}

===M062X Functional===
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | M062X
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8822 D-Space]
|-
| align="center" | M062X
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8644 D-Space]
|-
| align="center" | M062X
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8824 D-Space]
|-
| align="center" | M062X
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8840 D-Space]
|-
| align="center" | M062X
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8837 D-Space]
|-
| align="center" | M062X
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8538 D-Space]
|-
| align="center" | M062X
| align="center" | cc-pV++(T+d)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8813 D-Space]
|}
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | M062X
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8786 D-Space]
|-
| align="center" | M062X
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8783 D-Space]
|-
| align="center" | M062X
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8780 D-Space]
|-
| align="center" | M062X
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8777 D-Space]
|-
| align="center" | M062X
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8640 D-Space]
|-
| align="center" | M062X
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8537 D-Space]
|-
| align="center" | M062X
| align="center" | cc-pV++(T+d)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8755 D-Space]
|}

===wB97XD Functional===
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | wB97XD
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8815 D-Space]
|-
| align="center" | wB97XD
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8833 D-Space]
|-
| align="center" | wB97XD
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8823 D-Space]
|-
| align="center" | wB97XD
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8821 D-Space]
|-
| align="center" | wB97XD
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8835 D-Space]
|-
| align="center" | wB97XD
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8825 D-Space]
|}
==References==
<references/>

Brevianamide A

2011-09-19T15:41:37Z

Ypl07: /* M062X Functional */

=(+)-Brevianamide A=
==Molecular Structure and Experimental ECD Spectrum==

[[Image:Brevianamide_A.gif|thumb|600px| left | 2D Molecular Structure of (+)-Brevianamide A ]]
<jmol><jmolApplet><title>(+)-Brevianamide A</title><color>white</color>
<size>400</size>
<uploadedFileContents>3D_brevianamide_A.mol</uploadedFileContents>
</jmolApplet></jmol>
 
{| width="70%" border="1"
|-
| align="center" | Similar molecule in CSD
| align="center" | Entry
| align="center" | Reference
|-
| align="center" | 5-bromobrevianamide A
| align="center" | BREVIA
| align="center" | <ref name="5-bromobrevianamide_A"> J. Coetzer, ''Acta Cryst.,'' '''1974,''' 2254-2256. {{DOI|10.1107/S0567740874006881}}</ref>
|}

==ECD Calculations==
===B3LYP Functional===
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | B3LYP
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8817 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8834 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8645 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8827 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8838 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8841 D-Space]
|}
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | B3LYP
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8766 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8765 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8789 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8785 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8784 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8779 D-Space]
|-
| align="center" | B3LYP
| align="center" | cc-pV++(T+d)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8757 D-Space]
|}

===CAM-B3LYP Functional===
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | CAM-B3LYP
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8816 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8828 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8845 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8820 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8829 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8643 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | cc-pV++(T+d)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8812 D-Space]
|}
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | CAM-B3LYP
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8774 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8771 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8768 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8763 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8788 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8787 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | cc-pV++(T+d)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8630 D-Space]
|}

===LC-BLYP Functional===
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | LC-BLYP
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8818 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8844 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8832 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8642 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8831 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8842 D-Space]
|}
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | LC-BLYP
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8769 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8762 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8761 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8760 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8759 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8758 D-Space]
|}

===M06 Functional===
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | M06
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8819 D-Space]
|-
| align="center" | M06
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8826 D-Space]
|-
| align="center" | M06
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8843 D-Space]
|-
| align="center" | M06
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8839 D-Space]
|-
| align="center" | M06
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8830 D-Space]
|-
| align="center" | M06
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8836 D-Space]
|}
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | M06
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8778 D-Space]
|-
| align="center" | M06
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8641 D-Space]
|-
| align="center" | M06
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8773 D-Space]
|-
| align="center" | M06
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8772 D-Space]
|-
| align="center" | M06
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8767 D-Space]
|-
| align="center" | M06
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8764 D-Space]
|}

===M062X Functional===
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | M062X
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8822 D-Space]
|-
| align="center" | M062X
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8644 D-Space]
|-
| align="center" | M062X
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8824 D-Space]
|-
| align="center" | M062X
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8840 D-Space]
|-
| align="center" | M062X
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8837 D-Space]
|-
| align="center" | M062X
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8538 D-Space]
|-
| align="center" | M062X
| align="center" | cc-pV++(T+d)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8813 D-Space]
|}
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | M062X
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8786 D-Space]
|-
| align="center" | M062X
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8783 D-Space]
|-
| align="center" | M062X
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8780 D-Space]
|-
| align="center" | M062X
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8777 D-Space]
|-
| align="center" | M062X
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8640 D-Space]
|-
| align="center" | M062X
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8537 D-Space]
|-
| align="center" | M062X
| align="center" | cc-pV++(T+d)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8755 D-Space]
|}

===wB97XD Functional===
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | wB97XD
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8815 D-Space]
|-
| align="center" | wB97XD
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8833 D-Space]
|-
| align="center" | wB97XD
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8823 D-Space]
|-
| align="center" | wB97XD
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8821 D-Space]
|-
| align="center" | wB97XD
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8835 D-Space]
|-
| align="center" | wB97XD
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8825 D-Space]
|}
==References==
<references/>

Brevianamide A

2011-09-19T15:40:35Z

Ypl07: /* M062X Functional */

=(+)-Brevianamide A=
==Molecular Structure and Experimental ECD Spectrum==

[[Image:Brevianamide_A.gif|thumb|600px| left | 2D Molecular Structure of (+)-Brevianamide A ]]
<jmol><jmolApplet><title>(+)-Brevianamide A</title><color>white</color>
<size>400</size>
<uploadedFileContents>3D_brevianamide_A.mol</uploadedFileContents>
</jmolApplet></jmol>
 
{| width="70%" border="1"
|-
| align="center" | Similar molecule in CSD
| align="center" | Entry
| align="center" | Reference
|-
| align="center" | 5-bromobrevianamide A
| align="center" | BREVIA
| align="center" | <ref name="5-bromobrevianamide_A"> J. Coetzer, ''Acta Cryst.,'' '''1974,''' 2254-2256. {{DOI|10.1107/S0567740874006881}}</ref>
|}

==ECD Calculations==
===B3LYP Functional===
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | B3LYP
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8817 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8834 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8645 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8827 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8838 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8841 D-Space]
|}
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | B3LYP
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8766 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8765 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8789 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8785 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8784 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8779 D-Space]
|-
| align="center" | B3LYP
| align="center" | cc-pV++(T+d)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8757 D-Space]
|}

===CAM-B3LYP Functional===
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | CAM-B3LYP
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8816 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8828 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8845 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8820 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8829 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8643 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | cc-pV++(T+d)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8812 D-Space]
|}
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | CAM-B3LYP
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8774 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8771 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8768 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8763 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8788 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8787 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | cc-pV++(T+d)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8630 D-Space]
|}

===LC-BLYP Functional===
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | LC-BLYP
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8818 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8844 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8832 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8642 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8831 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8842 D-Space]
|}
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | LC-BLYP
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8769 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8762 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8761 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8760 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8759 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8758 D-Space]
|}

===M06 Functional===
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | M06
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8819 D-Space]
|-
| align="center" | M06
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8826 D-Space]
|-
| align="center" | M06
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8843 D-Space]
|-
| align="center" | M06
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8839 D-Space]
|-
| align="center" | M06
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8830 D-Space]
|-
| align="center" | M06
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8836 D-Space]
|}
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | M06
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8778 D-Space]
|-
| align="center" | M06
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8641 D-Space]
|-
| align="center" | M06
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8773 D-Space]
|-
| align="center" | M06
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8772 D-Space]
|-
| align="center" | M06
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8767 D-Space]
|-
| align="center" | M06
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8764 D-Space]
|}

===M062X Functional===
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | M062X
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8822 D-Space]
|-
| align="center" | M062X
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8644 D-Space]
|-
| align="center" | M062X
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8824 D-Space]
|-
| align="center" | M062X
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8840 D-Space]
|-
| align="center" | M062X
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8837 D-Space]
|-
| align="center" | M062X
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8538 D-Space]
|-
| align="center" | M062X
| align="center" | cc-pV++(T+d)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8813 D-Space]
|}
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | M062X
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8786 D-Space]
|-
| align="center" | M062X
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8783 D-Space]
|-
| align="center" | M062X
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8780 D-Space]
|-
| align="center" | M062X
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8777 D-Space]
|-
| align="center" | M062X
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8640 D-Space]
|-
| align="center" | M062X
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8537 D-Space]
|}

===wB97XD Functional===
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | wB97XD
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8815 D-Space]
|-
| align="center" | wB97XD
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8833 D-Space]
|-
| align="center" | wB97XD
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8823 D-Space]
|-
| align="center" | wB97XD
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8821 D-Space]
|-
| align="center" | wB97XD
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8835 D-Space]
|-
| align="center" | wB97XD
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8825 D-Space]
|}
==References==
<references/>

Brevianamide A

2011-09-19T15:37:56Z

Ypl07: /* M06 Functional */

=(+)-Brevianamide A=
==Molecular Structure and Experimental ECD Spectrum==

[[Image:Brevianamide_A.gif|thumb|600px| left | 2D Molecular Structure of (+)-Brevianamide A ]]
<jmol><jmolApplet><title>(+)-Brevianamide A</title><color>white</color>
<size>400</size>
<uploadedFileContents>3D_brevianamide_A.mol</uploadedFileContents>
</jmolApplet></jmol>
 
{| width="70%" border="1"
|-
| align="center" | Similar molecule in CSD
| align="center" | Entry
| align="center" | Reference
|-
| align="center" | 5-bromobrevianamide A
| align="center" | BREVIA
| align="center" | <ref name="5-bromobrevianamide_A"> J. Coetzer, ''Acta Cryst.,'' '''1974,''' 2254-2256. {{DOI|10.1107/S0567740874006881}}</ref>
|}

==ECD Calculations==
===B3LYP Functional===
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | B3LYP
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8817 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8834 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8645 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8827 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8838 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8841 D-Space]
|}
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | B3LYP
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8766 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8765 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8789 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8785 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8784 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8779 D-Space]
|-
| align="center" | B3LYP
| align="center" | cc-pV++(T+d)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8757 D-Space]
|}

===CAM-B3LYP Functional===
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | CAM-B3LYP
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8816 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8828 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8845 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8820 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8829 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8643 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | cc-pV++(T+d)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8812 D-Space]
|}
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | CAM-B3LYP
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8774 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8771 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8768 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8763 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8788 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8787 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | cc-pV++(T+d)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8630 D-Space]
|}

===LC-BLYP Functional===
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | LC-BLYP
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8818 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8844 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8832 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8642 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8831 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8842 D-Space]
|}
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | LC-BLYP
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8769 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8762 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8761 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8760 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8759 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8758 D-Space]
|}

===M06 Functional===
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | M06
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8819 D-Space]
|-
| align="center" | M06
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8826 D-Space]
|-
| align="center" | M06
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8843 D-Space]
|-
| align="center" | M06
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8839 D-Space]
|-
| align="center" | M06
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8830 D-Space]
|-
| align="center" | M06
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8836 D-Space]
|}
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | M06
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8778 D-Space]
|-
| align="center" | M06
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8641 D-Space]
|-
| align="center" | M06
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8773 D-Space]
|-
| align="center" | M06
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8772 D-Space]
|-
| align="center" | M06
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8767 D-Space]
|-
| align="center" | M06
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8764 D-Space]
|}

===M062X Functional===
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | M062X
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8822 D-Space]
|-
| align="center" | M062X
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8644 D-Space]
|-
| align="center" | M062X
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8824 D-Space]
|-
| align="center" | M062X
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8840 D-Space]
|-
| align="center" | M062X
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8837 D-Space]
|-
| align="center" | M062X
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8538 D-Space]
|-
| align="center" | M062X
| align="center" | cc-pV++(T+d)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8813 D-Space]
|}

===wB97XD Functional===
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | wB97XD
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8815 D-Space]
|-
| align="center" | wB97XD
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8833 D-Space]
|-
| align="center" | wB97XD
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8823 D-Space]
|-
| align="center" | wB97XD
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8821 D-Space]
|-
| align="center" | wB97XD
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8835 D-Space]
|-
| align="center" | wB97XD
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8825 D-Space]
|}
==References==
<references/>

Brevianamide A

2011-09-19T15:33:25Z

Ypl07: /* Molecular Structure and Experimental ECD Spectrum */

=(+)-Brevianamide A=
==Molecular Structure and Experimental ECD Spectrum==

[[Image:Brevianamide_A.gif|thumb|600px| left | 2D Molecular Structure of (+)-Brevianamide A ]]
<jmol><jmolApplet><title>(+)-Brevianamide A</title><color>white</color>
<size>400</size>
<uploadedFileContents>3D_brevianamide_A.mol</uploadedFileContents>
</jmolApplet></jmol>
 
{| width="70%" border="1"
|-
| align="center" | Similar molecule in CSD
| align="center" | Entry
| align="center" | Reference
|-
| align="center" | 5-bromobrevianamide A
| align="center" | BREVIA
| align="center" | <ref name="5-bromobrevianamide_A"> J. Coetzer, ''Acta Cryst.,'' '''1974,''' 2254-2256. {{DOI|10.1107/S0567740874006881}}</ref>
|}

==ECD Calculations==
===B3LYP Functional===
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | B3LYP
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8817 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8834 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8645 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8827 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8838 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8841 D-Space]
|}
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | B3LYP
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8766 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8765 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8789 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8785 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8784 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8779 D-Space]
|-
| align="center" | B3LYP
| align="center" | cc-pV++(T+d)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8757 D-Space]
|}

===CAM-B3LYP Functional===
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | CAM-B3LYP
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8816 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8828 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8845 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8820 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8829 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8643 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | cc-pV++(T+d)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8812 D-Space]
|}
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | CAM-B3LYP
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8774 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8771 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8768 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8763 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8788 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8787 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | cc-pV++(T+d)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8630 D-Space]
|}

===LC-BLYP Functional===
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | LC-BLYP
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8818 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8844 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8832 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8642 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8831 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8842 D-Space]
|}
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | LC-BLYP
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8769 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8762 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8761 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8760 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8759 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8758 D-Space]
|}

===M06 Functional===
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | M06
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8819 D-Space]
|-
| align="center" | M06
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8826 D-Space]
|-
| align="center" | M06
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8843 D-Space]
|-
| align="center" | M06
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8839 D-Space]
|-
| align="center" | M06
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8830 D-Space]
|-
| align="center" | M06
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8836 D-Space]
|}

===M062X Functional===
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | M062X
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8822 D-Space]
|-
| align="center" | M062X
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8644 D-Space]
|-
| align="center" | M062X
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8824 D-Space]
|-
| align="center" | M062X
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8840 D-Space]
|-
| align="center" | M062X
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8837 D-Space]
|-
| align="center" | M062X
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8538 D-Space]
|-
| align="center" | M062X
| align="center" | cc-pV++(T+d)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8813 D-Space]
|}

===wB97XD Functional===
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | wB97XD
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8815 D-Space]
|-
| align="center" | wB97XD
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8833 D-Space]
|-
| align="center" | wB97XD
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8823 D-Space]
|-
| align="center" | wB97XD
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8821 D-Space]
|-
| align="center" | wB97XD
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8835 D-Space]
|-
| align="center" | wB97XD
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8825 D-Space]
|}
==References==
<references/>

Brevianamide A

2011-09-19T15:33:08Z

Ypl07: /* Molecular Structure and Experimental ECD Spectrum */

=(+)-Brevianamide A=
==Molecular Structure and Experimental ECD Spectrum==
<jmol><jmolApplet><title>(+)-Brevianamide A</title><color>white</color>
<size>400</size>
<uploadedFileContents>3D_brevianamide_A.mol</uploadedFileContents>
</jmolApplet></jmol>
[[Image:Brevianamide_A.gif|thumb|600px| right | 2D Molecular Structure of (+)-Brevianamide A ]]

 
{| width="70%" border="1"
|-
| align="center" | Similar molecule in CSD
| align="center" | Entry
| align="center" | Reference
|-
| align="center" | 5-bromobrevianamide A
| align="center" | BREVIA
| align="center" | <ref name="5-bromobrevianamide_A"> J. Coetzer, ''Acta Cryst.,'' '''1974,''' 2254-2256. {{DOI|10.1107/S0567740874006881}}</ref>
|}

==ECD Calculations==
===B3LYP Functional===
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | B3LYP
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8817 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8834 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8645 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8827 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8838 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8841 D-Space]
|}
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | B3LYP
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8766 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8765 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8789 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8785 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8784 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8779 D-Space]
|-
| align="center" | B3LYP
| align="center" | cc-pV++(T+d)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8757 D-Space]
|}

===CAM-B3LYP Functional===
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | CAM-B3LYP
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8816 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8828 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8845 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8820 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8829 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8643 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | cc-pV++(T+d)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8812 D-Space]
|}
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | CAM-B3LYP
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8774 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8771 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8768 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8763 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8788 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8787 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | cc-pV++(T+d)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8630 D-Space]
|}

===LC-BLYP Functional===
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | LC-BLYP
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8818 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8844 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8832 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8642 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8831 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8842 D-Space]
|}
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | LC-BLYP
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8769 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8762 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8761 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8760 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8759 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8758 D-Space]
|}

===M06 Functional===
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | M06
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8819 D-Space]
|-
| align="center" | M06
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8826 D-Space]
|-
| align="center" | M06
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8843 D-Space]
|-
| align="center" | M06
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8839 D-Space]
|-
| align="center" | M06
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8830 D-Space]
|-
| align="center" | M06
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8836 D-Space]
|}

===M062X Functional===
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | M062X
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8822 D-Space]
|-
| align="center" | M062X
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8644 D-Space]
|-
| align="center" | M062X
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8824 D-Space]
|-
| align="center" | M062X
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8840 D-Space]
|-
| align="center" | M062X
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8837 D-Space]
|-
| align="center" | M062X
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8538 D-Space]
|-
| align="center" | M062X
| align="center" | cc-pV++(T+d)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8813 D-Space]
|}

===wB97XD Functional===
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | wB97XD
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8815 D-Space]
|-
| align="center" | wB97XD
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8833 D-Space]
|-
| align="center" | wB97XD
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8823 D-Space]
|-
| align="center" | wB97XD
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8821 D-Space]
|-
| align="center" | wB97XD
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8835 D-Space]
|-
| align="center" | wB97XD
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8825 D-Space]
|}
==References==
<references/>

Brevianamide A

2011-09-19T15:32:01Z

Ypl07: /* LC-BLYP Functional */

=(+)-Brevianamide A=
==Molecular Structure and Experimental ECD Spectrum==
<jmol><jmolApplet><title>(+)-Brevianamide A</title><color>white</color>
<size>400</size>
<uploadedFileContents>3D_brevianamide_A.mol</uploadedFileContents>
</jmolApplet></jmol>
[[Image:Brevianamide_A.gif|thumb|600px| left | 2D Molecular Structure of (+)-Brevianamide A ]]

 
{| width="70%" border="1"
|-
| align="center" | Similar molecule in CSD
| align="center" | Entry
| align="center" | Reference
|-
| align="center" | 5-bromobrevianamide A
| align="center" | BREVIA
| align="center" | <ref name="5-bromobrevianamide_A"> J. Coetzer, ''Acta Cryst.,'' '''1974,''' 2254-2256. {{DOI|10.1107/S0567740874006881}}</ref>
|}

==ECD Calculations==
===B3LYP Functional===
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | B3LYP
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8817 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8834 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8645 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8827 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8838 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8841 D-Space]
|}
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | B3LYP
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8766 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8765 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8789 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8785 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8784 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8779 D-Space]
|-
| align="center" | B3LYP
| align="center" | cc-pV++(T+d)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8757 D-Space]
|}

===CAM-B3LYP Functional===
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | CAM-B3LYP
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8816 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8828 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8845 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8820 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8829 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8643 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | cc-pV++(T+d)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8812 D-Space]
|}
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | CAM-B3LYP
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8774 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8771 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8768 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8763 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8788 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8787 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | cc-pV++(T+d)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8630 D-Space]
|}

===LC-BLYP Functional===
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | LC-BLYP
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8818 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8844 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8832 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8642 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8831 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8842 D-Space]
|}
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | LC-BLYP
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8769 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8762 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8761 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8760 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8759 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8758 D-Space]
|}

===M06 Functional===
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | M06
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8819 D-Space]
|-
| align="center" | M06
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8826 D-Space]
|-
| align="center" | M06
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8843 D-Space]
|-
| align="center" | M06
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8839 D-Space]
|-
| align="center" | M06
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8830 D-Space]
|-
| align="center" | M06
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8836 D-Space]
|}

===M062X Functional===
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | M062X
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8822 D-Space]
|-
| align="center" | M062X
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8644 D-Space]
|-
| align="center" | M062X
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8824 D-Space]
|-
| align="center" | M062X
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8840 D-Space]
|-
| align="center" | M062X
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8837 D-Space]
|-
| align="center" | M062X
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8538 D-Space]
|-
| align="center" | M062X
| align="center" | cc-pV++(T+d)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8813 D-Space]
|}

===wB97XD Functional===
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | wB97XD
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8815 D-Space]
|-
| align="center" | wB97XD
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8833 D-Space]
|-
| align="center" | wB97XD
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8823 D-Space]
|-
| align="center" | wB97XD
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8821 D-Space]
|-
| align="center" | wB97XD
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8835 D-Space]
|-
| align="center" | wB97XD
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8825 D-Space]
|}
==References==
<references/>

Brevianamide A

2011-09-19T15:28:35Z

Ypl07: /* Molecular Structure and Experimental ECD Spectrum */

=(+)-Brevianamide A=
==Molecular Structure and Experimental ECD Spectrum==
<jmol><jmolApplet><title>(+)-Brevianamide A</title><color>white</color>
<size>400</size>
<uploadedFileContents>3D_brevianamide_A.mol</uploadedFileContents>
</jmolApplet></jmol>
[[Image:Brevianamide_A.gif|thumb|600px| left | 2D Molecular Structure of (+)-Brevianamide A ]]

 
{| width="70%" border="1"
|-
| align="center" | Similar molecule in CSD
| align="center" | Entry
| align="center" | Reference
|-
| align="center" | 5-bromobrevianamide A
| align="center" | BREVIA
| align="center" | <ref name="5-bromobrevianamide_A"> J. Coetzer, ''Acta Cryst.,'' '''1974,''' 2254-2256. {{DOI|10.1107/S0567740874006881}}</ref>
|}

==ECD Calculations==
===B3LYP Functional===
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | B3LYP
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8817 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8834 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8645 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8827 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8838 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8841 D-Space]
|}
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | B3LYP
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8766 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8765 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8789 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8785 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8784 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8779 D-Space]
|-
| align="center" | B3LYP
| align="center" | cc-pV++(T+d)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8757 D-Space]
|}

===CAM-B3LYP Functional===
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | CAM-B3LYP
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8816 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8828 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8845 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8820 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8829 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8643 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | cc-pV++(T+d)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8812 D-Space]
|}
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | CAM-B3LYP
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8774 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8771 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8768 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8763 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8788 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8787 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | cc-pV++(T+d)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8630 D-Space]
|}

===LC-BLYP Functional===
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | LC-BLYP
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8818 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8844 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8832 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8642 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8831 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8842 D-Space]
|}
===M06 Functional===
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | M06
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8819 D-Space]
|-
| align="center" | M06
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8826 D-Space]
|-
| align="center" | M06
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8843 D-Space]
|-
| align="center" | M06
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8839 D-Space]
|-
| align="center" | M06
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8830 D-Space]
|-
| align="center" | M06
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8836 D-Space]
|}

===M062X Functional===
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | M062X
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8822 D-Space]
|-
| align="center" | M062X
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8644 D-Space]
|-
| align="center" | M062X
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8824 D-Space]
|-
| align="center" | M062X
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8840 D-Space]
|-
| align="center" | M062X
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8837 D-Space]
|-
| align="center" | M062X
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8538 D-Space]
|-
| align="center" | M062X
| align="center" | cc-pV++(T+d)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8813 D-Space]
|}

===wB97XD Functional===
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | wB97XD
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8815 D-Space]
|-
| align="center" | wB97XD
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8833 D-Space]
|-
| align="center" | wB97XD
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8823 D-Space]
|-
| align="center" | wB97XD
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8821 D-Space]
|-
| align="center" | wB97XD
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8835 D-Space]
|-
| align="center" | wB97XD
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8825 D-Space]
|}
==References==
<references/>

Brevianamide A

2011-09-19T15:26:46Z

Ypl07: /* Molecular Structure and Experimental ECD Spectrum */

=(+)-Brevianamide A=
==Molecular Structure and Experimental ECD Spectrum==
<jmol><jmolApplet><title>Pentahelicene</title><color>white</color>
<size>400</size>
<uploadedFileContents>3D_brevianamide_A.mol</uploadedFileContents>
</jmolApplet></jmol>
[[Image:Brevianamide_A.gif|thumb|600px| left | 2D Molecular Structure of (+)-Brevianamide A ]]

 
{| width="70%" border="1"
|-
| align="center" | Similar molecule in CSD
| align="center" | Entry
| align="center" | Reference
|-
| align="center" | 5-bromobrevianamide A
| align="center" | BREVIA
| align="center" | <ref name="5-bromobrevianamide_A"> J. Coetzer, ''Acta Cryst.,'' '''1974,''' 2254-2256. {{DOI|10.1107/S0567740874006881}}</ref>
|}

==ECD Calculations==
===B3LYP Functional===
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | B3LYP
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8817 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8834 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8645 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8827 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8838 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8841 D-Space]
|}
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | B3LYP
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8766 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8765 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8789 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8785 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8784 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8779 D-Space]
|-
| align="center" | B3LYP
| align="center" | cc-pV++(T+d)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8757 D-Space]
|}

===CAM-B3LYP Functional===
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | CAM-B3LYP
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8816 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8828 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8845 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8820 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8829 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8643 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | cc-pV++(T+d)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8812 D-Space]
|}
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | CAM-B3LYP
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8774 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8771 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8768 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8763 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8788 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8787 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | cc-pV++(T+d)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8630 D-Space]
|}

===LC-BLYP Functional===
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | LC-BLYP
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8818 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8844 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8832 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8642 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8831 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8842 D-Space]
|}
===M06 Functional===
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | M06
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8819 D-Space]
|-
| align="center" | M06
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8826 D-Space]
|-
| align="center" | M06
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8843 D-Space]
|-
| align="center" | M06
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8839 D-Space]
|-
| align="center" | M06
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8830 D-Space]
|-
| align="center" | M06
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8836 D-Space]
|}

===M062X Functional===
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | M062X
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8822 D-Space]
|-
| align="center" | M062X
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8644 D-Space]
|-
| align="center" | M062X
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8824 D-Space]
|-
| align="center" | M062X
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8840 D-Space]
|-
| align="center" | M062X
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8837 D-Space]
|-
| align="center" | M062X
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8538 D-Space]
|-
| align="center" | M062X
| align="center" | cc-pV++(T+d)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8813 D-Space]
|}

===wB97XD Functional===
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | wB97XD
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8815 D-Space]
|-
| align="center" | wB97XD
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8833 D-Space]
|-
| align="center" | wB97XD
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8823 D-Space]
|-
| align="center" | wB97XD
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8821 D-Space]
|-
| align="center" | wB97XD
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8835 D-Space]
|-
| align="center" | wB97XD
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8825 D-Space]
|}
==References==
<references/>

Brevianamide A

2011-09-19T15:26:01Z

Ypl07: /* Molecular Structure and Experimental ECD Spectrum */

=(+)-Brevianamide A=
==Molecular Structure and Experimental ECD Spectrum==
[[Image:Brevianamide_A.gif|thumb|600px| left | 2D Molecular Structure of (+)-Brevianamide A <jmol>
<jmolAppletButton>
<uploadedFileContents>3D_brevianamide_A.mol</uploadedFileContents>
<text>Jmol simulation of (+)-Brevianamide A</text>
</jmolAppletButton>
</jmol>]]
<jmol><jmolApplet><title>Pentahelicene</title><color>white</color>
<size>400</size>
<uploadedFileContents>3D_brevianamide_A.mol</uploadedFileContents>
</jmolApplet></jmol>
 
{| width="70%" border="1"
|-
| align="center" | Similar molecule in CSD
| align="center" | Entry
| align="center" | Reference
|-
| align="center" | 5-bromobrevianamide A
| align="center" | BREVIA
| align="center" | <ref name="5-bromobrevianamide_A"> J. Coetzer, ''Acta Cryst.,'' '''1974,''' 2254-2256. {{DOI|10.1107/S0567740874006881}}</ref>
|}

==ECD Calculations==
===B3LYP Functional===
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | B3LYP
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8817 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8834 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8645 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8827 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8838 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8841 D-Space]
|}
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | B3LYP
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8766 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8765 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8789 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8785 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8784 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8779 D-Space]
|-
| align="center" | B3LYP
| align="center" | cc-pV++(T+d)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8757 D-Space]
|}

===CAM-B3LYP Functional===
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | CAM-B3LYP
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8816 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8828 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8845 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8820 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8829 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8643 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | cc-pV++(T+d)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8812 D-Space]
|}
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | CAM-B3LYP
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8774 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8771 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8768 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8763 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8788 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8787 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | cc-pV++(T+d)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8630 D-Space]
|}

===LC-BLYP Functional===
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | LC-BLYP
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8818 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8844 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8832 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8642 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8831 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8842 D-Space]
|}
===M06 Functional===
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | M06
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8819 D-Space]
|-
| align="center" | M06
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8826 D-Space]
|-
| align="center" | M06
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8843 D-Space]
|-
| align="center" | M06
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8839 D-Space]
|-
| align="center" | M06
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8830 D-Space]
|-
| align="center" | M06
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8836 D-Space]
|}

===M062X Functional===
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | M062X
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8822 D-Space]
|-
| align="center" | M062X
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8644 D-Space]
|-
| align="center" | M062X
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8824 D-Space]
|-
| align="center" | M062X
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8840 D-Space]
|-
| align="center" | M062X
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8837 D-Space]
|-
| align="center" | M062X
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8538 D-Space]
|-
| align="center" | M062X
| align="center" | cc-pV++(T+d)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8813 D-Space]
|}

===wB97XD Functional===
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | wB97XD
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8815 D-Space]
|-
| align="center" | wB97XD
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8833 D-Space]
|-
| align="center" | wB97XD
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8823 D-Space]
|-
| align="center" | wB97XD
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8821 D-Space]
|-
| align="center" | wB97XD
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8835 D-Space]
|-
| align="center" | wB97XD
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8825 D-Space]
|}
==References==
<references/>

Brevianamide A

2011-09-19T15:25:28Z

Ypl07: /* Molecular Structure and Experimental ECD Spectrum */

=(+)-Brevianamide A=
==Molecular Structure and Experimental ECD Spectrum==
[[Image:Brevianamide_A.gif|thumb|600px| left | 2D Molecular Structure of (+)-Brevianamide A <jmol>
<jmolAppletButton>
<uploadedFileContents>3D_brevianamide_A.mol</uploadedFileContents>
<text>Jmol simulation of (+)-Brevianamide A</text>
</jmolAppletButton>
</jmol>]]
<jmol><jmolApplet><title>Pentahelicene</title><color>white</color>
<size>400</size><script>zoom 5;moveto 4 0 2 0 90 120;spin 2;</script>
<uploadedFileContents>3D_brevianamide_A.mol</uploadedFileContents>
</jmolApplet></jmol>
 
{| width="70%" border="1"
|-
| align="center" | Similar molecule in CSD
| align="center" | Entry
| align="center" | Reference
|-
| align="center" | 5-bromobrevianamide A
| align="center" | BREVIA
| align="center" | <ref name="5-bromobrevianamide_A"> J. Coetzer, ''Acta Cryst.,'' '''1974,''' 2254-2256. {{DOI|10.1107/S0567740874006881}}</ref>
|}

==ECD Calculations==
===B3LYP Functional===
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | B3LYP
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8817 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8834 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8645 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8827 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8838 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8841 D-Space]
|}
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | B3LYP
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8766 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8765 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8789 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8785 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8784 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8779 D-Space]
|-
| align="center" | B3LYP
| align="center" | cc-pV++(T+d)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8757 D-Space]
|}

===CAM-B3LYP Functional===
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | CAM-B3LYP
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8816 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8828 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8845 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8820 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8829 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8643 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | cc-pV++(T+d)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8812 D-Space]
|}
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | CAM-B3LYP
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8774 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8771 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8768 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8763 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8788 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8787 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | cc-pV++(T+d)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8630 D-Space]
|}

===LC-BLYP Functional===
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | LC-BLYP
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8818 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8844 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8832 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8642 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8831 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8842 D-Space]
|}
===M06 Functional===
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | M06
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8819 D-Space]
|-
| align="center" | M06
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8826 D-Space]
|-
| align="center" | M06
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8843 D-Space]
|-
| align="center" | M06
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8839 D-Space]
|-
| align="center" | M06
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8830 D-Space]
|-
| align="center" | M06
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8836 D-Space]
|}

===M062X Functional===
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | M062X
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8822 D-Space]
|-
| align="center" | M062X
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8644 D-Space]
|-
| align="center" | M062X
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8824 D-Space]
|-
| align="center" | M062X
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8840 D-Space]
|-
| align="center" | M062X
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8837 D-Space]
|-
| align="center" | M062X
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8538 D-Space]
|-
| align="center" | M062X
| align="center" | cc-pV++(T+d)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8813 D-Space]
|}

===wB97XD Functional===
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | wB97XD
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8815 D-Space]
|-
| align="center" | wB97XD
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8833 D-Space]
|-
| align="center" | wB97XD
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8823 D-Space]
|-
| align="center" | wB97XD
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8821 D-Space]
|-
| align="center" | wB97XD
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8835 D-Space]
|-
| align="center" | wB97XD
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8825 D-Space]
|}
==References==
<references/>

Brevianamide A

2011-09-19T15:25:10Z

Ypl07: /* Molecular Structure and Experimental ECD Spectrum */

=(+)-Brevianamide A=
==Molecular Structure and Experimental ECD Spectrum==
[[Image:Brevianamide_A.gif|thumb|600px| left | 2D Molecular Structure of (+)-Brevianamide A <jmol>
<jmolAppletButton>
<uploadedFileContents>3D_brevianamide_A.mol</uploadedFileContents>
<text>Jmol simulation of (+)-Brevianamide A</text>
</jmolAppletButton>
</jmol>]]
<jmol><jmolApplet><title>Pentahelicene</title><color>white</color>
<size>600</size><script>zoom 5;moveto 4 0 2 0 90 120;spin 2;</script>
<uploadedFileContents>3D_brevianamide_A.mol</uploadedFileContents>
</jmolApplet></jmol>
 
{| width="70%" border="1"
|-
| align="center" | Similar molecule in CSD
| align="center" | Entry
| align="center" | Reference
|-
| align="center" | 5-bromobrevianamide A
| align="center" | BREVIA
| align="center" | <ref name="5-bromobrevianamide_A"> J. Coetzer, ''Acta Cryst.,'' '''1974,''' 2254-2256. {{DOI|10.1107/S0567740874006881}}</ref>
|}

==ECD Calculations==
===B3LYP Functional===
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | B3LYP
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8817 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8834 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8645 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8827 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8838 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8841 D-Space]
|}
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | B3LYP
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8766 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8765 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8789 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8785 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8784 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8779 D-Space]
|-
| align="center" | B3LYP
| align="center" | cc-pV++(T+d)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8757 D-Space]
|}

===CAM-B3LYP Functional===
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | CAM-B3LYP
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8816 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8828 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8845 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8820 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8829 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8643 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | cc-pV++(T+d)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8812 D-Space]
|}
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | CAM-B3LYP
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8774 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8771 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8768 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8763 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8788 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8787 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | cc-pV++(T+d)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8630 D-Space]
|}

===LC-BLYP Functional===
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | LC-BLYP
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8818 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8844 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8832 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8642 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8831 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8842 D-Space]
|}
===M06 Functional===
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | M06
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8819 D-Space]
|-
| align="center" | M06
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8826 D-Space]
|-
| align="center" | M06
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8843 D-Space]
|-
| align="center" | M06
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8839 D-Space]
|-
| align="center" | M06
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8830 D-Space]
|-
| align="center" | M06
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8836 D-Space]
|}

===M062X Functional===
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | M062X
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8822 D-Space]
|-
| align="center" | M062X
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8644 D-Space]
|-
| align="center" | M062X
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8824 D-Space]
|-
| align="center" | M062X
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8840 D-Space]
|-
| align="center" | M062X
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8837 D-Space]
|-
| align="center" | M062X
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8538 D-Space]
|-
| align="center" | M062X
| align="center" | cc-pV++(T+d)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8813 D-Space]
|}

===wB97XD Functional===
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | wB97XD
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8815 D-Space]
|-
| align="center" | wB97XD
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8833 D-Space]
|-
| align="center" | wB97XD
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8823 D-Space]
|-
| align="center" | wB97XD
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8821 D-Space]
|-
| align="center" | wB97XD
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8835 D-Space]
|-
| align="center" | wB97XD
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8825 D-Space]
|}
==References==
<references/>

Brevianamide A

2011-09-19T15:24:49Z

Ypl07: /* Molecular Structure and Experimental ECD Spectrum */

=(+)-Brevianamide A=
==Molecular Structure and Experimental ECD Spectrum==
[[Image:Brevianamide_A.gif|thumb|600px| left | 2D Molecular Structure of (+)-Brevianamide A <jmol>
<jmolAppletButton>
<uploadedFileContents>3D_brevianamide_A.mol</uploadedFileContents>
<text>Jmol simulation of (+)-Brevianamide A</text>
</jmolAppletButton>
</jmol>]]
<jmol><jmolApplet><title>Pentahelicene</title><color>white</color>
<size>150</size><script>zoom 5;moveto 4 0 2 0 90 120;spin 2;</script>
<uploadedFileContents>3D_brevianamide_A.mol</uploadedFileContents>
</jmolApplet></jmol>
 
{| width="70%" border="1"
|-
| align="center" | Similar molecule in CSD
| align="center" | Entry
| align="center" | Reference
|-
| align="center" | 5-bromobrevianamide A
| align="center" | BREVIA
| align="center" | <ref name="5-bromobrevianamide_A"> J. Coetzer, ''Acta Cryst.,'' '''1974,''' 2254-2256. {{DOI|10.1107/S0567740874006881}}</ref>
|}

==ECD Calculations==
===B3LYP Functional===
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | B3LYP
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8817 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8834 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8645 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8827 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8838 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8841 D-Space]
|}
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | B3LYP
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8766 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8765 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8789 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8785 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8784 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8779 D-Space]
|-
| align="center" | B3LYP
| align="center" | cc-pV++(T+d)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8757 D-Space]
|}

===CAM-B3LYP Functional===
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | CAM-B3LYP
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8816 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8828 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8845 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8820 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8829 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8643 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | cc-pV++(T+d)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8812 D-Space]
|}
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | CAM-B3LYP
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8774 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8771 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8768 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8763 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8788 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8787 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | cc-pV++(T+d)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8630 D-Space]
|}

===LC-BLYP Functional===
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | LC-BLYP
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8818 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8844 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8832 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8642 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8831 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8842 D-Space]
|}
===M06 Functional===
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | M06
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8819 D-Space]
|-
| align="center" | M06
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8826 D-Space]
|-
| align="center" | M06
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8843 D-Space]
|-
| align="center" | M06
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8839 D-Space]
|-
| align="center" | M06
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8830 D-Space]
|-
| align="center" | M06
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8836 D-Space]
|}

===M062X Functional===
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | M062X
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8822 D-Space]
|-
| align="center" | M062X
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8644 D-Space]
|-
| align="center" | M062X
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8824 D-Space]
|-
| align="center" | M062X
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8840 D-Space]
|-
| align="center" | M062X
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8837 D-Space]
|-
| align="center" | M062X
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8538 D-Space]
|-
| align="center" | M062X
| align="center" | cc-pV++(T+d)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8813 D-Space]
|}

===wB97XD Functional===
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | wB97XD
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8815 D-Space]
|-
| align="center" | wB97XD
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8833 D-Space]
|-
| align="center" | wB97XD
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8823 D-Space]
|-
| align="center" | wB97XD
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8821 D-Space]
|-
| align="center" | wB97XD
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8835 D-Space]
|-
| align="center" | wB97XD
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8825 D-Space]
|}
==References==
<references/>

Brevianamide A

2011-09-19T15:19:54Z

Ypl07: /* CAM-B3LYP Functional */

=(+)-Brevianamide A=
==Molecular Structure and Experimental ECD Spectrum==
[[Image:Brevianamide_A.gif|thumb|600px| left | 2D Molecular Structure of (+)-Brevianamide A <jmol>
<jmolAppletButton>
<uploadedFileContents>3D_brevianamide_A.mol</uploadedFileContents>
<text>Jmol simulation of (+)-Brevianamide A</text>
</jmolAppletButton>
</jmol>]]
 
{| width="70%" border="1"
|-
| align="center" | Similar molecule in CSD
| align="center" | Entry
| align="center" | Reference
|-
| align="center" | 5-bromobrevianamide A
| align="center" | BREVIA
| align="center" | <ref name="5-bromobrevianamide_A"> J. Coetzer, ''Acta Cryst.,'' '''1974,''' 2254-2256. {{DOI|10.1107/S0567740874006881}}</ref>
|}

==ECD Calculations==
===B3LYP Functional===
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | B3LYP
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8817 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8834 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8645 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8827 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8838 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8841 D-Space]
|}
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | B3LYP
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8766 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8765 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8789 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8785 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8784 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8779 D-Space]
|-
| align="center" | B3LYP
| align="center" | cc-pV++(T+d)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8757 D-Space]
|}

===CAM-B3LYP Functional===
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | CAM-B3LYP
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8816 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8828 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8845 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8820 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8829 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8643 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | cc-pV++(T+d)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8812 D-Space]
|}
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | CAM-B3LYP
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8774 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8771 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8768 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8763 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8788 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8787 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | cc-pV++(T+d)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8630 D-Space]
|}

===LC-BLYP Functional===
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | LC-BLYP
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8818 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8844 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8832 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8642 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8831 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8842 D-Space]
|}
===M06 Functional===
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | M06
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8819 D-Space]
|-
| align="center" | M06
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8826 D-Space]
|-
| align="center" | M06
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8843 D-Space]
|-
| align="center" | M06
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8839 D-Space]
|-
| align="center" | M06
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8830 D-Space]
|-
| align="center" | M06
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8836 D-Space]
|}

===M062X Functional===
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | M062X
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8822 D-Space]
|-
| align="center" | M062X
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8644 D-Space]
|-
| align="center" | M062X
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8824 D-Space]
|-
| align="center" | M062X
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8840 D-Space]
|-
| align="center" | M062X
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8837 D-Space]
|-
| align="center" | M062X
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8538 D-Space]
|-
| align="center" | M062X
| align="center" | cc-pV++(T+d)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8813 D-Space]
|}

===wB97XD Functional===
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | wB97XD
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8815 D-Space]
|-
| align="center" | wB97XD
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8833 D-Space]
|-
| align="center" | wB97XD
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8823 D-Space]
|-
| align="center" | wB97XD
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8821 D-Space]
|-
| align="center" | wB97XD
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8835 D-Space]
|-
| align="center" | wB97XD
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8825 D-Space]
|}
==References==
<references/>

Brevianamide A

2011-09-19T15:19:11Z

Ypl07: /* B3LYP Functional */

=(+)-Brevianamide A=
==Molecular Structure and Experimental ECD Spectrum==
[[Image:Brevianamide_A.gif|thumb|600px| left | 2D Molecular Structure of (+)-Brevianamide A <jmol>
<jmolAppletButton>
<uploadedFileContents>3D_brevianamide_A.mol</uploadedFileContents>
<text>Jmol simulation of (+)-Brevianamide A</text>
</jmolAppletButton>
</jmol>]]
 
{| width="70%" border="1"
|-
| align="center" | Similar molecule in CSD
| align="center" | Entry
| align="center" | Reference
|-
| align="center" | 5-bromobrevianamide A
| align="center" | BREVIA
| align="center" | <ref name="5-bromobrevianamide_A"> J. Coetzer, ''Acta Cryst.,'' '''1974,''' 2254-2256. {{DOI|10.1107/S0567740874006881}}</ref>
|}

==ECD Calculations==
===B3LYP Functional===
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | B3LYP
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8817 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8834 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8645 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8827 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8838 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8841 D-Space]
|}
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | B3LYP
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8766 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8765 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8789 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8785 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8784 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8779 D-Space]
|-
| align="center" | B3LYP
| align="center" | cc-pV++(T+d)
| align="center" | CPCM
| align="center" | DCM
| align="center" | [http://hdl.handle.net/10042/to-8757 D-Space]
|}

===CAM-B3LYP Functional===
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | CAM-B3LYP
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8816 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8828 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8845 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8820 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8829 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8643 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | cc-pV++(T+d)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8812 D-Space]
|}
===LC-BLYP Functional===
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | LC-BLYP
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8818 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8844 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8832 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8642 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8831 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8842 D-Space]
|}
===M06 Functional===
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | M06
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8819 D-Space]
|-
| align="center" | M06
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8826 D-Space]
|-
| align="center" | M06
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8843 D-Space]
|-
| align="center" | M06
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8839 D-Space]
|-
| align="center" | M06
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8830 D-Space]
|-
| align="center" | M06
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8836 D-Space]
|}

===M062X Functional===
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | M062X
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8822 D-Space]
|-
| align="center" | M062X
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8644 D-Space]
|-
| align="center" | M062X
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8824 D-Space]
|-
| align="center" | M062X
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8840 D-Space]
|-
| align="center" | M062X
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8837 D-Space]
|-
| align="center" | M062X
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8538 D-Space]
|-
| align="center" | M062X
| align="center" | cc-pV++(T+d)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8813 D-Space]
|}

===wB97XD Functional===
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | wB97XD
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8815 D-Space]
|-
| align="center" | wB97XD
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8833 D-Space]
|-
| align="center" | wB97XD
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8823 D-Space]
|-
| align="center" | wB97XD
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8821 D-Space]
|-
| align="center" | wB97XD
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8835 D-Space]
|-
| align="center" | wB97XD
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8825 D-Space]
|}
==References==
<references/>

Brevianamide A

2011-09-19T15:12:09Z

Ypl07: /* Molecular Structure and Experimental ECD Spectrum */

=(+)-Brevianamide A=
==Molecular Structure and Experimental ECD Spectrum==
[[Image:Brevianamide_A.gif|thumb|600px| left | 2D Molecular Structure of (+)-Brevianamide A <jmol>
<jmolAppletButton>
<uploadedFileContents>3D_brevianamide_A.mol</uploadedFileContents>
<text>Jmol simulation of (+)-Brevianamide A</text>
</jmolAppletButton>
</jmol>]]
 
{| width="70%" border="1"
|-
| align="center" | Similar molecule in CSD
| align="center" | Entry
| align="center" | Reference
|-
| align="center" | 5-bromobrevianamide A
| align="center" | BREVIA
| align="center" | <ref name="5-bromobrevianamide_A"> J. Coetzer, ''Acta Cryst.,'' '''1974,''' 2254-2256. {{DOI|10.1107/S0567740874006881}}</ref>
|}

==ECD Calculations==
===B3LYP Functional===
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | B3LYP
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8817 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8834 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8645 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8827 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8838 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8841 D-Space]
|}
===CAM-B3LYP Functional===
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | CAM-B3LYP
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8816 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8828 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8845 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8820 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8829 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8643 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | cc-pV++(T+d)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8812 D-Space]
|}
===LC-BLYP Functional===
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | LC-BLYP
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8818 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8844 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8832 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8642 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8831 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8842 D-Space]
|}
===M06 Functional===
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | M06
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8819 D-Space]
|-
| align="center" | M06
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8826 D-Space]
|-
| align="center" | M06
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8843 D-Space]
|-
| align="center" | M06
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8839 D-Space]
|-
| align="center" | M06
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8830 D-Space]
|-
| align="center" | M06
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8836 D-Space]
|}

===M062X Functional===
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | M062X
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8822 D-Space]
|-
| align="center" | M062X
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8644 D-Space]
|-
| align="center" | M062X
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8824 D-Space]
|-
| align="center" | M062X
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8840 D-Space]
|-
| align="center" | M062X
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8837 D-Space]
|-
| align="center" | M062X
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8538 D-Space]
|-
| align="center" | M062X
| align="center" | cc-pV++(T+d)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8813 D-Space]
|}

===wB97XD Functional===
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | wB97XD
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8815 D-Space]
|-
| align="center" | wB97XD
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8833 D-Space]
|-
| align="center" | wB97XD
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8823 D-Space]
|-
| align="center" | wB97XD
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8821 D-Space]
|-
| align="center" | wB97XD
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8835 D-Space]
|-
| align="center" | wB97XD
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8825 D-Space]
|}
==References==
<references/>

Brevianamide A

2011-09-19T15:11:51Z

Ypl07: /* Molecular Structure and Experimental ECD Spectrum */

=(+)-Brevianamide A=
==Molecular Structure and Experimental ECD Spectrum==
[[Image:Brevianamide_A.gif|thumb|600px| left | 2D Molecular Structure of (+)-Brevianamide A <jmol>
<jmolAppletButton>
<uploadedFileContents>3D_brevianamide_A.mol</uploadedFileContents>
<text>Jmol simulation of (+)-Brevianamide A</text>
</jmolAppletButton>
</jmol>]]
 
{| width="70%" border="1"
|-
| align="center" | Similar molecule in CSD
| align="center" | Entry
| align="center" | Reference
|-
| align="center" | 5-bromobrevianamide A
| align="center" | BREVIA
| align="center" | <ref name="5-bromobrevianamide_A">J. Coetzer,''Acta Cryst.,'' '''1974,''' 2254-2256. {{DOI|10.1107/S0567740874006881}}</ref>
|}

==ECD Calculations==
===B3LYP Functional===
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | B3LYP
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8817 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8834 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8645 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8827 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8838 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8841 D-Space]
|}
===CAM-B3LYP Functional===
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | CAM-B3LYP
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8816 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8828 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8845 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8820 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8829 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8643 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | cc-pV++(T+d)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8812 D-Space]
|}
===LC-BLYP Functional===
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | LC-BLYP
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8818 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8844 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8832 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8642 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8831 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8842 D-Space]
|}
===M06 Functional===
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | M06
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8819 D-Space]
|-
| align="center" | M06
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8826 D-Space]
|-
| align="center" | M06
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8843 D-Space]
|-
| align="center" | M06
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8839 D-Space]
|-
| align="center" | M06
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8830 D-Space]
|-
| align="center" | M06
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8836 D-Space]
|}

===M062X Functional===
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | M062X
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8822 D-Space]
|-
| align="center" | M062X
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8644 D-Space]
|-
| align="center" | M062X
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8824 D-Space]
|-
| align="center" | M062X
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8840 D-Space]
|-
| align="center" | M062X
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8837 D-Space]
|-
| align="center" | M062X
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8538 D-Space]
|-
| align="center" | M062X
| align="center" | cc-pV++(T+d)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8813 D-Space]
|}

===wB97XD Functional===
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | wB97XD
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8815 D-Space]
|-
| align="center" | wB97XD
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8833 D-Space]
|-
| align="center" | wB97XD
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8823 D-Space]
|-
| align="center" | wB97XD
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8821 D-Space]
|-
| align="center" | wB97XD
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8835 D-Space]
|-
| align="center" | wB97XD
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8825 D-Space]
|}
==References==
<references/>

Brevianamide A

2011-09-19T15:10:51Z

Ypl07: /* Molecular Structure and Experimental ECD Spectrum */

=(+)-Brevianamide A=
==Molecular Structure and Experimental ECD Spectrum==
[[Image:Brevianamide_A.gif|thumb|600px| left | 2D Molecular Structure of (+)-Brevianamide A <jmol>
<jmolAppletButton>
<uploadedFileContents>3D_brevianamide_A.mol</uploadedFileContents>
<text>Jmol simulation of (+)-Brevianamide A</text>
</jmolAppletButton>
</jmol>]]
 
{| width="70%" border="1"
|-
| align="center" | Similar molecule in CSD
| align="center" | Entry
| align="center" | Reference
|-
| align="center" | 5-bromobrevianamide A
| align="center" | BREVIA
| align="center" | <ref name="5-bromobrevianamide_A">J. Coetzer,''Acta Cryst. '''1974''' 2254-2256 {{DOI|10.1107/S0567740874006881}}</ref>
|}

==ECD Calculations==
===B3LYP Functional===
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | B3LYP
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8817 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8834 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8645 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8827 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8838 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8841 D-Space]
|}
===CAM-B3LYP Functional===
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | CAM-B3LYP
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8816 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8828 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8845 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8820 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8829 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8643 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | cc-pV++(T+d)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8812 D-Space]
|}
===LC-BLYP Functional===
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | LC-BLYP
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8818 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8844 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8832 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8642 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8831 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8842 D-Space]
|}
===M06 Functional===
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | M06
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8819 D-Space]
|-
| align="center" | M06
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8826 D-Space]
|-
| align="center" | M06
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8843 D-Space]
|-
| align="center" | M06
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8839 D-Space]
|-
| align="center" | M06
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8830 D-Space]
|-
| align="center" | M06
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8836 D-Space]
|}

===M062X Functional===
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | M062X
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8822 D-Space]
|-
| align="center" | M062X
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8644 D-Space]
|-
| align="center" | M062X
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8824 D-Space]
|-
| align="center" | M062X
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8840 D-Space]
|-
| align="center" | M062X
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8837 D-Space]
|-
| align="center" | M062X
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8538 D-Space]
|-
| align="center" | M062X
| align="center" | cc-pV++(T+d)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8813 D-Space]
|}

===wB97XD Functional===
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | wB97XD
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8815 D-Space]
|-
| align="center" | wB97XD
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8833 D-Space]
|-
| align="center" | wB97XD
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8823 D-Space]
|-
| align="center" | wB97XD
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8821 D-Space]
|-
| align="center" | wB97XD
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8835 D-Space]
|-
| align="center" | wB97XD
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8825 D-Space]
|}
==References==
<references/>

Brevianamide A

2011-09-19T15:10:16Z

Ypl07: /* Molecular Structure and Experimental ECD Spectrum */

=(+)-Brevianamide A=
==Molecular Structure and Experimental ECD Spectrum==
[[Image:Brevianamide_A.gif|thumb|600px| left | 2D Molecular Structure of (+)-Brevianamide A <jmol>
<jmolAppletButton>
<uploadedFileContents>3D_brevianamide_A.mol</uploadedFileContents>
<text>Jmol simulation of (+)-Brevianamide A</text>
</jmolAppletButton>
</jmol>]]
 
{| width="70%" border="1"
|-
| align="center" | Similar molecule in CSD
| align="center" | Entry
| align="center" | Reference
|-
| align="center" | 5-bromobrevianamide A
| align="center" | BREVIA
| align="center" | <ref name="5-bromobrevianamide_A">J. Coetzer,''Acta Cryst. '''2254-2256.''', 1974 {{DOI|10.1107/S0567740874006881}}</ref>
|}

==ECD Calculations==
===B3LYP Functional===
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | B3LYP
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8817 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8834 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8645 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8827 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8838 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8841 D-Space]
|}
===CAM-B3LYP Functional===
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | CAM-B3LYP
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8816 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8828 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8845 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8820 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8829 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8643 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | cc-pV++(T+d)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8812 D-Space]
|}
===LC-BLYP Functional===
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | LC-BLYP
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8818 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8844 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8832 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8642 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8831 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8842 D-Space]
|}
===M06 Functional===
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | M06
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8819 D-Space]
|-
| align="center" | M06
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8826 D-Space]
|-
| align="center" | M06
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8843 D-Space]
|-
| align="center" | M06
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8839 D-Space]
|-
| align="center" | M06
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8830 D-Space]
|-
| align="center" | M06
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8836 D-Space]
|}

===M062X Functional===
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | M062X
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8822 D-Space]
|-
| align="center" | M062X
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8644 D-Space]
|-
| align="center" | M062X
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8824 D-Space]
|-
| align="center" | M062X
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8840 D-Space]
|-
| align="center" | M062X
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8837 D-Space]
|-
| align="center" | M062X
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8538 D-Space]
|-
| align="center" | M062X
| align="center" | cc-pV++(T+d)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8813 D-Space]
|}

===wB97XD Functional===
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | wB97XD
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8815 D-Space]
|-
| align="center" | wB97XD
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8833 D-Space]
|-
| align="center" | wB97XD
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8823 D-Space]
|-
| align="center" | wB97XD
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8821 D-Space]
|-
| align="center" | wB97XD
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8835 D-Space]
|-
| align="center" | wB97XD
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8825 D-Space]
|}
==References==
<references/>

Brevianamide A

2011-09-19T15:07:30Z

Ypl07: /* References */

=(+)-Brevianamide A=
==Molecular Structure and Experimental ECD Spectrum==
[[Image:Brevianamide_A.gif|thumb|600px| left | 2D Molecular Structure of (+)-Brevianamide A <jmol>
<jmolAppletButton>
<uploadedFileContents>3D_brevianamide_A.mol</uploadedFileContents>
<text>Jmol simulation of (+)-Brevianamide A</text>
</jmolAppletButton>
</jmol>]]
 
{| width="70%" border="1"
|-
| align="center" | Similar molecule in CSD
| align="center" | Entry
| align="center" | Reference
|-
| align="center" | 5-bromobrevianamide A
| align="center" | BREVIA
| align="center" | <ref>Coetzer, J. (1974). Acta Cryst. B30, 2254-2256.</ref>
|}

==ECD Calculations==
===B3LYP Functional===
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | B3LYP
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8817 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8834 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8645 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8827 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8838 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8841 D-Space]
|}
===CAM-B3LYP Functional===
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | CAM-B3LYP
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8816 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8828 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8845 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8820 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8829 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8643 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | cc-pV++(T+d)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8812 D-Space]
|}
===LC-BLYP Functional===
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | LC-BLYP
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8818 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8844 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8832 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8642 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8831 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8842 D-Space]
|}
===M06 Functional===
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | M06
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8819 D-Space]
|-
| align="center" | M06
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8826 D-Space]
|-
| align="center" | M06
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8843 D-Space]
|-
| align="center" | M06
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8839 D-Space]
|-
| align="center" | M06
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8830 D-Space]
|-
| align="center" | M06
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8836 D-Space]
|}

===M062X Functional===
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | M062X
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8822 D-Space]
|-
| align="center" | M062X
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8644 D-Space]
|-
| align="center" | M062X
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8824 D-Space]
|-
| align="center" | M062X
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8840 D-Space]
|-
| align="center" | M062X
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8837 D-Space]
|-
| align="center" | M062X
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8538 D-Space]
|-
| align="center" | M062X
| align="center" | cc-pV++(T+d)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8813 D-Space]
|}

===wB97XD Functional===
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | wB97XD
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8815 D-Space]
|-
| align="center" | wB97XD
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8833 D-Space]
|-
| align="center" | wB97XD
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8823 D-Space]
|-
| align="center" | wB97XD
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8821 D-Space]
|-
| align="center" | wB97XD
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8835 D-Space]
|-
| align="center" | wB97XD
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8825 D-Space]
|}
==References==
<references/>

Brevianamide A

2011-09-19T15:04:58Z

Ypl07: /* (+)-Brevianamide A */

=(+)-Brevianamide A=
==Molecular Structure and Experimental ECD Spectrum==
[[Image:Brevianamide_A.gif|thumb|600px| left | 2D Molecular Structure of (+)-Brevianamide A <jmol>
<jmolAppletButton>
<uploadedFileContents>3D_brevianamide_A.mol</uploadedFileContents>
<text>Jmol simulation of (+)-Brevianamide A</text>
</jmolAppletButton>
</jmol>]]
 
{| width="70%" border="1"
|-
| align="center" | Similar molecule in CSD
| align="center" | Entry
| align="center" | Reference
|-
| align="center" | 5-bromobrevianamide A
| align="center" | BREVIA
| align="center" | <ref>Coetzer, J. (1974). Acta Cryst. B30, 2254-2256.</ref>
|}

==ECD Calculations==
===B3LYP Functional===
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | B3LYP
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8817 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8834 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8645 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8827 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8838 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8841 D-Space]
|}
===CAM-B3LYP Functional===
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | CAM-B3LYP
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8816 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8828 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8845 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8820 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8829 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8643 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | cc-pV++(T+d)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8812 D-Space]
|}
===LC-BLYP Functional===
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | LC-BLYP
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8818 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8844 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8832 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8642 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8831 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8842 D-Space]
|}
===M06 Functional===
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | M06
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8819 D-Space]
|-
| align="center" | M06
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8826 D-Space]
|-
| align="center" | M06
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8843 D-Space]
|-
| align="center" | M06
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8839 D-Space]
|-
| align="center" | M06
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8830 D-Space]
|-
| align="center" | M06
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8836 D-Space]
|}

===M062X Functional===
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | M062X
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8822 D-Space]
|-
| align="center" | M062X
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8644 D-Space]
|-
| align="center" | M062X
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8824 D-Space]
|-
| align="center" | M062X
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8840 D-Space]
|-
| align="center" | M062X
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8837 D-Space]
|-
| align="center" | M062X
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8538 D-Space]
|-
| align="center" | M062X
| align="center" | cc-pV++(T+d)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8813 D-Space]
|}

===wB97XD Functional===
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | wB97XD
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8815 D-Space]
|-
| align="center" | wB97XD
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8833 D-Space]
|-
| align="center" | wB97XD
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8823 D-Space]
|-
| align="center" | wB97XD
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8821 D-Space]
|-
| align="center" | wB97XD
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8835 D-Space]
|-
| align="center" | wB97XD
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8825 D-Space]
|}
==References==
{{reflist}}

Brevianamide A

2011-09-19T15:02:58Z

Ypl07: /* Molecular Structure and Experimental ECD Spectrum */

=(+)-Brevianamide A=
==Molecular Structure and Experimental ECD Spectrum==
[[Image:Brevianamide_A.gif|thumb|600px| left | 2D Molecular Structure of (+)-Brevianamide A <jmol>
<jmolAppletButton>
<uploadedFileContents>3D_brevianamide_A.mol</uploadedFileContents>
<text>Jmol simulation of (+)-Brevianamide A</text>
</jmolAppletButton>
</jmol>]]
 
{| width="70%" border="1"
|-
| align="center" | Similar molecule in CSD
| align="center" | Entry
| align="center" | Reference
|-
| align="center" | 5-bromobrevianamide A
| align="center" | BREVIA
| align="center" | <ref>Coetzer, J. (1974). Acta Cryst. B30, 2254-2256.</ref>
|}

==ECD Calculations==
===B3LYP Functional===
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | B3LYP
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8817 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8834 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8645 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8827 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8838 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8841 D-Space]
|}
===CAM-B3LYP Functional===
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | CAM-B3LYP
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8816 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8828 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8845 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8820 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8829 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8643 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | cc-pV++(T+d)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8812 D-Space]
|}
===LC-BLYP Functional===
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | LC-BLYP
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8818 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8844 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8832 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8642 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8831 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8842 D-Space]
|}
===M06 Functional===
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | M06
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8819 D-Space]
|-
| align="center" | M06
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8826 D-Space]
|-
| align="center" | M06
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8843 D-Space]
|-
| align="center" | M06
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8839 D-Space]
|-
| align="center" | M06
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8830 D-Space]
|-
| align="center" | M06
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8836 D-Space]
|}

===M062X Functional===
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | M062X
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8822 D-Space]
|-
| align="center" | M062X
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8644 D-Space]
|-
| align="center" | M062X
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8824 D-Space]
|-
| align="center" | M062X
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8840 D-Space]
|-
| align="center" | M062X
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8837 D-Space]
|-
| align="center" | M062X
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8538 D-Space]
|-
| align="center" | M062X
| align="center" | cc-pV++(T+d)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8813 D-Space]
|}

===wB97XD Functional===
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | wB97XD
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8815 D-Space]
|-
| align="center" | wB97XD
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8833 D-Space]
|-
| align="center" | wB97XD
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8823 D-Space]
|-
| align="center" | wB97XD
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8821 D-Space]
|-
| align="center" | wB97XD
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8835 D-Space]
|-
| align="center" | wB97XD
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8825 D-Space]
|}

Brevianamide A

2011-09-19T15:02:42Z

Ypl07: /* Molecular Structure and Experimental ECD Spectrum */

=(+)-Brevianamide A=
==Molecular Structure and Experimental ECD Spectrum==
[[Image:Brevianamide_A.gif|thumb|600px| left | 2D Molecular Structure of (+)-Brevianamide A <jmol>
<jmolAppletButton>
<uploadedFileContents>3D_brevianamide_A.mol</uploadedFileContents>
<text>Jmol simulation of (+)-Brevianamide A</text>
</jmolAppletButton>
</jmol>]]
 
{| width="70%" border="1"
|-
| align="center" | Similar molecule in CSD
| align="center" | Entry
| align="center" | Reference
|-
| align="center" | 5-bromobrevianamide A
| align="center" | BREVIA
| align="center" | <ref>Coetzer, J. (1974). Acta Cryst. B30, 2254-2256.</ref>
|)
|}
Similar molecule in CSD:5-bromobrevianamide A

==ECD Calculations==
===B3LYP Functional===
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | B3LYP
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8817 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8834 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8645 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8827 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8838 D-Space]
|-
| align="center" | B3LYP
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8841 D-Space]
|}
===CAM-B3LYP Functional===
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | CAM-B3LYP
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8816 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8828 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8845 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8820 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8829 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8643 D-Space]
|-
| align="center" | CAM-B3LYP
| align="center" | cc-pV++(T+d)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8812 D-Space]
|}
===LC-BLYP Functional===
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | LC-BLYP
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8818 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8844 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8832 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8642 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8831 D-Space]
|-
| align="center" | LC-BLYP
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8842 D-Space]
|}
===M06 Functional===
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | M06
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8819 D-Space]
|-
| align="center" | M06
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8826 D-Space]
|-
| align="center" | M06
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8843 D-Space]
|-
| align="center" | M06
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8839 D-Space]
|-
| align="center" | M06
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8830 D-Space]
|-
| align="center" | M06
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8836 D-Space]
|}

===M062X Functional===
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | M062X
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8822 D-Space]
|-
| align="center" | M062X
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8644 D-Space]
|-
| align="center" | M062X
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8824 D-Space]
|-
| align="center" | M062X
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8840 D-Space]
|-
| align="center" | M062X
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8837 D-Space]
|-
| align="center" | M062X
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8538 D-Space]
|-
| align="center" | M062X
| align="center" | cc-pV++(T+d)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8813 D-Space]
|}

===wB97XD Functional===
{| width="70%" border="1"
|-
| align="center" | Functional
| align="center" | Basis set
| align="center" | Solvent model
| align="center" | Solvent
| align="center" | Log files
|-
| align="center" | wB97XD
| align="center" | 6-31(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8815 D-Space]
|-
| align="center" | wB97XD
| align="center" | 6-31+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8833 D-Space]
|-
| align="center" | wB97XD
| align="center" | 6-31++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8823 D-Space]
|-
| align="center" | wB97XD
| align="center" | 6-311(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8821 D-Space]
|-
| align="center" | wB97XD
| align="center" | 6-311+(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8835 D-Space]
|-
| align="center" | wB97XD
| align="center" | 6-311++(d,p)
| align="center" | CPCM
| align="center" | TFE
| align="center" | [http://hdl.handle.net/10042/to-8825 D-Space]
|}