User contributions for Af706
Appearance
16 March 2010
- 19:5119:51, 16 March 2010 diff hist +2 AndyForesterFulvene →Setting up the IRC file current
- 19:5019:50, 16 March 2010 diff hist +864 AndyForesterFulvene →Internal Coordinate path vector
- 19:4519:45, 16 March 2010 diff hist +1,663 AndyForesterFulvene →Creating the IRC input file
- 19:3519:35, 16 March 2010 diff hist +369 N AndyForesterFulvene New page: =Fulvene TD-DFT Excited State IRC= ==Getting Force constants and a path== Using initial coordinates from David, performed a calculation to retrieve forces using: ''#p freq=projected b3l...
- 13:2613:26, 16 March 2010 diff hist 0 AndyForesterPYP →S1 Frequency Calculations current
- 13:2513:25, 16 March 2010 diff hist +122 AndyForesterPYP →S1 Frequency Calculations
- 13:2413:24, 16 March 2010 diff hist +13 AndyForesterPYP →S1 Frequency
- 13:2413:24, 16 March 2010 diff hist −6 AndyForesterPYP →S1 Frequency
- 13:2413:24, 16 March 2010 diff hist +310 AndyForesterPYP →S1 Frequency and IRC calculations
- 13:2213:22, 16 March 2010 diff hist +6 AndyForesterPYP →Ground State calculations
- 13:1713:17, 16 March 2010 diff hist +99 AndyForesterPYP →S1 Frequency and IRC calculations
15 March 2010
12 March 2010
- 14:0014:00, 12 March 2010 diff hist +55 AndyForesterPYP →S1 Frequency calculation
- 13:5513:55, 12 March 2010 diff hist −1 AndyForesterPYP →S1 Frequency calculation
- 13:5513:55, 12 March 2010 diff hist −1 AndyForesterPYP →S1 Frequency calculation
- 13:5513:55, 12 March 2010 diff hist +5 AndyForesterPYP →S1 Frequency calculation
- 13:5513:55, 12 March 2010 diff hist +11 AndyForesterPYP →S1 Frequency calculation
- 13:5413:54, 12 March 2010 diff hist +4 AndyForesterPYP →S1 Frequency calculation
- 13:5413:54, 12 March 2010 diff hist +283 AndyForesterPYP →S1 Frequency calculation
- 13:4813:48, 12 March 2010 diff hist +2,268 AndyForesterPYP →Ground State calculations
- 13:1813:18, 12 March 2010 diff hist +2 AndyForesterPYP →Ground State calculations
- 13:1813:18, 12 March 2010 diff hist +115 AndyForesterPYP →Ground State calculations
- 13:1713:17, 12 March 2010 diff hist 0 N File:3PHY ONIOM Optimisation Frequency EE.gjf No edit summary current
- 13:1613:16, 12 March 2010 diff hist +372 AndyForesterPYP →First thoughts
- 13:1113:11, 12 March 2010 diff hist +66 AndyForester →TAO tools current
- 13:1113:11, 12 March 2010 diff hist +1,214 N AndyForesterPYP New page: =3PHY= Back to Main - https://www.ch.ic.ac.uk/wiki/index.php/AndyForester ==First thoughts== The 3PHY NMR structure was used as an initial structure and processed like 1W7S. NMR experim...
10 March 2010
- 15:3215:32, 10 March 2010 diff hist +458 AndyForesterONIOM →An expanded Model current
- 15:2615:26, 10 March 2010 diff hist +585 AndyForesterONIOM →An expanded Model
- 15:2115:21, 10 March 2010 diff hist +1,487 AndyForesterONIOM →Minimal model
- 15:0615:06, 10 March 2010 diff hist +326 AndyForesterONIOM →Minimal model
- 14:4314:43, 10 March 2010 diff hist +230 AndyForesterONIOM →Minimal model
- 14:2714:27, 10 March 2010 diff hist −59 AndyForesterONIOM →Minimal model
- 14:2414:24, 10 March 2010 diff hist +400 AndyForesterONIOM →Minimal model
- 14:2314:23, 10 March 2010 diff hist +509 AndyForesterONIOM →Minimal model
- 14:1514:15, 10 March 2010 diff hist +657 AndyForesterONIOM →Minimal model
- 14:0514:05, 10 March 2010 diff hist +302 AndyForesterONIOM →ONIOM calculations on 1W7S
- 13:5813:58, 10 March 2010 diff hist +87 AndyForester →22nd Feb 2010
- 13:5813:58, 10 March 2010 diff hist +96 N AndyForesterONIOM New page: =ONIOM calculations on 1W7S= Back to Main - https://www.ch.ic.ac.uk/wiki/index.php/AndyForester
26 February 2010
25 February 2010
- 19:3819:38, 25 February 2010 diff hist +2,389 AndyForester →22nd Feb 2010
- 16:5816:58, 25 February 2010 diff hist +362 AndyForesterAmber →Frequency current
- 13:2113:21, 25 February 2010 diff hist +467 AndyForesterAmber →Optimisation
- 13:1413:14, 25 February 2010 diff hist +129 AndyForesterAmber →Optimisation
- 13:1313:13, 25 February 2010 diff hist +820 AndyForesterAmber →Amber Calculations on 1W7S
- 13:0713:07, 25 February 2010 diff hist +177 AndyForesterAmber →Amber Calculations on 1W7S
- 13:0613:06, 25 February 2010 diff hist +100 AndyForester →22nd Feb 2010
- 13:0613:06, 25 February 2010 diff hist +96 N AndyForesterAmber New page: =Amber Calculations on 1W7S= Back to main - https://www.ch.ic.ac.uk/wiki/index.php/AndyForester
22 February 2010
- 16:1716:17, 22 February 2010 diff hist +144 AndyForester →22nd Feb 2010
- 16:1616:16, 22 February 2010 diff hist +134 N AndyForester Ambertools TAO New page: =Ambertools + TAO + Gaussview= back to main - https://www.ch.ic.ac.uk/wiki/index.php/AndyForester#Going_from_xLeap_out_to_Gaussian_in current
- 16:1516:15, 22 February 2010 diff hist +104 AndyForester Ambertools Gaussview →Ambertools + Gaussview current