User contributions for Jbettenc

12:1312:13, 2 January 2025 diff hist +2,100 Vibrational modes Add new interesting molecules
11:3811:38, 2 January 2025 diff hist +87 N File:CO2.freq.molden Molden file for a frequency calculation on CO2 with Hartree-Fock and minimum basis set. current
11:3711:37, 2 January 2025 diff hist +99 N File:HOD.freq.molden Molden file resulting from a frequency calculation on HDO with Hartree-Fock and a minimal basis set

18:4018:40, 18 December 2024 diff hist +3,312 Vibrational modes Add examples of chloro-methane and methane
18:2218:22, 18 December 2024 diff hist +112 N File:CH4.freq.molden Molden file of methane for a frequencies and normal mode calculation using Hartree-Fock and a minimal basis set. current
18:2118:21, 18 December 2024 diff hist +118 N File:CH3Cl.freq.molden Molden file of chloro-methane of frequencies and normal modes from an Hartree-Fock calculation with minimal basis set. current
18:1818:18, 18 December 2024 diff hist +965 N Vibrational modes Add interactive models of normal modes in simple molecules
16:5816:58, 18 December 2024 diff hist +128 N File:H2O.freq.molden Molden file with H2O vibrational frequencies and normal modes obtained from a Hartree-Fock calculation with a minimum basis set.

12:2212:22, 8 November 2024 diff hist 0 m Allene orbitals Jbettenc moved page Allene D2h to Allene orbitals: Better title after including both geometries on same page
12:1712:17, 8 November 2024 diff hist +120 m Allene orbitals Fix MO menu on applets
11:5711:57, 8 November 2024 diff hist +1,137 Allene orbitals Add twisted geometry and show two structures side by side in a table.
11:4311:43, 8 November 2024 diff hist +174 N File:Allene twist.molden Orbitals for allene in twisted configuration (D2d) from a extended Hückel calculation. Only few relevant orbitals most relevant for the C-C bonding character are considered. current
00:1800:18, 8 November 2024 diff hist −28 m Allene orbitals Remove atom labels
00:1600:16, 8 November 2024 diff hist +1,048 N Allene orbitals Allene subset of molecular orbitals relevant for C-C bonding
00:0800:08, 8 November 2024 diff hist +225 N File:Allene planar.molden Orbitals for allene in planar configuration (D2h) from a extended Hückel calculation. Only few relevant orbitals most relevant for the C-C bonding character are considered. Symmetry labels do not match exactly the axes used. current

15:3515:35, 2 December 2021 diff hist −57 Main Page Remove link to student generated content

17:0717:07, 18 November 2021 diff hist 0 Oh SH6 orbitals Change to molden file with MO coefficients from a Hückel calculation including only valence S orbitals
17:0217:02, 18 November 2021 diff hist +170 N File:SH6.molden Molden file for a Huckel calculation on Oh SH6 with only the valence orbitals of S. Information of sto-3g basis-set was added by hand such that orbitals can be displayed. current
16:1516:15, 18 November 2021 diff hist −10 m D4h H4 fragment orbitals Update link to molden file
16:1516:15, 18 November 2021 diff hist −10 m Oh H6 fragment orbitals Update link to molden file
16:1316:13, 18 November 2021 diff hist −10 Oh H6 fragment orbitals Use molden file from a Hückel calculation with cleaned up orbitals
16:1216:12, 18 November 2021 diff hist +133 N File:H6.molden Molden file for a Huckel calculation on Oh H6. Information of sto-3g basis-set was added by hand such that orbitals can be displayed. current
16:0316:03, 18 November 2021 diff hist 0 File:H4.molden Jbettenc uploaded a new version of File:H4.molden current
15:4615:46, 18 November 2021 diff hist 0 File:H4.molden Jbettenc uploaded a new version of File:H4.molden

20:0220:02, 17 November 2021 diff hist −10 D4h H4 fragment orbitals Change to molden file with MO coefficients from a Hückel calculation
20:0020:00, 17 November 2021 diff hist +134 N File:H4.molden Molden file for a Huckel calculation on D4h H4. Information of sto-3g basis-set was added by hand such that orbitals can be displayed.

12:3912:39, 12 November 2021 diff hist +10 m Programming a 2D Ising Model Minor changes to the warning at the top of the page.

23:4323:43, 9 November 2021 diff hist +843 Oh SH6 orbitals Add menu to select molecular orbitals
23:3723:37, 9 November 2021 diff hist +535 Oh H6 fragment orbitals Add menu to select molecular orbitals
23:3323:33, 9 November 2021 diff hist +387 D4h H4 fragment orbitals Add menu to select orbitals

11:0211:02, 8 November 2021 diff hist +37 m Oh H6 fragment orbitals Add atom labels
11:0111:01, 8 November 2021 diff hist +28 m D4h H4 fragment orbitals Add atom labels
02:5802:58, 8 November 2021 diff hist +5 m Oh SH6 orbitals Change applet title
02:5702:57, 8 November 2021 diff hist +1 m Oh SH6 orbitals Fix typo
02:5602:56, 8 November 2021 diff hist +563 N Oh SH6 orbitals Create page with SH6 orbitals based on molden file
02:5102:51, 8 November 2021 diff hist +120 N File:SH6 sto3g.scf.molden Molden file for a Hartree-Fock calculation with a STO-3g basis function for a SH6 structure optimised with Huckel method current
02:5002:50, 8 November 2021 diff hist +510 N Oh H6 fragment orbitals Creating page for H6 fragment orbitals based on molden file
02:4502:45, 8 November 2021 diff hist +89 N File:H6 sto3g.scf.molden Molden file for a Hartree-Fock calculation with a STO-3g basis set for the H6 Oh fragment current
02:4302:43, 8 November 2021 diff hist +255 D4h H4 fragment orbitals Change to use molden file
02:2802:28, 8 November 2021 diff hist +85 N File:H4 sto3g.scf.molden Molden file for a Hartree-Fock calculation of the H4 fragment with a STO-3G basis set current

17:0017:00, 7 November 2021 diff hist +83 N File:H4 D4h fragment.fchk Gaussian formatted checkpoint file for a Huckel calculation H4 in D4h configuration current
12:4512:45, 7 November 2021 diff hist +202 N D4h H4 fragment orbitals Page creation with the molecule i JSmol
12:3212:32, 7 November 2021 diff hist +49 N File:H4 Dh4 fragment.log Gaussian log file for a Huckel calculation on H4. current
11:5011:50, 7 November 2021 diff hist −18 Main Page Pass molecular reaction dynamics experiment to "Material from previous years"

17:0617:06, 23 April 2021 diff hist +9 m Raspberry Pi configuration Fix ImageJ plugins folder and typo current