User contributions for Mkn112

22 October 2015

• 18:0218:02, 22 October 2015 diff hist +1 Rep:Mod:transstates mkn112 →Chair optimisation by computing the force constant at the beginning of the calculation
• 18:0218:02, 22 October 2015 diff hist +6 Rep:Mod:transstates mkn112 →Optimisation by computing the force constant at the beginning of the calculation
• 18:0118:01, 22 October 2015 diff hist +49 Rep:Mod:transstates mkn112 →Optimisation using QST2 and QST3
• 17:5717:57, 22 October 2015 diff hist +359 Rep:Mod:transstates mkn112 →Optimization using redundant coordinate editor
• 17:5017:50, 22 October 2015 diff hist +50 Rep:Mod:transstates mkn112 →Optimization using redundant coordinate editor
• 17:4517:45, 22 October 2015 diff hist +22 Rep:Mod:transstates mkn112 →Optimisation by computing the force constant at the beginning of the calculation
• 17:4417:44, 22 October 2015 diff hist +1 Rep:Mod:transstates mkn112 →Optimization using redundant coordinate editor
• 17:4417:44, 22 October 2015 diff hist −7 Rep:Mod:transstates mkn112 →Optimization using redundant coordinate editor
• 17:4317:43, 22 October 2015 diff hist +123 Rep:Mod:transstates mkn112 →Optimization using redundant coordinate editor
• 17:4317:43, 22 October 2015 diff hist 0 N File:Chair d summary.PNG No edit summary current
• 17:4117:41, 22 October 2015 diff hist +276 Rep:Mod:transstates mkn112 →Optimisation using redundant coordinate editor
• 17:3217:32, 22 October 2015 diff hist 0 Rep:Mod:transstates mkn112 →Optimisation by computing the force constant at the beginning of the calculation
• 17:3217:32, 22 October 2015 diff hist +288 Rep:Mod:transstates mkn112 →Optimisation by computing the force constant at the beginning of the calculation
• 17:3017:30, 22 October 2015 diff hist +16 Rep:Mod:transstates mkn112 →Optimisation using redundant coordinate editor
• 17:2517:25, 22 October 2015 diff hist 0 N File:Chair b mkn112.mol No edit summary current
• 17:2217:22, 22 October 2015 diff hist +7 Rep:Mod:transstates mkn112 →Optimisation by computing the force constant at the beginning of the calculation
• 17:2017:20, 22 October 2015 diff hist 0 N File:Chair b mkn112.gif No edit summary
• 17:1917:19, 22 October 2015 diff hist +4 Rep:Mod:transstates mkn112 →Optimizing the reactants and products
• 17:1817:18, 22 October 2015 diff hist +112 Rep:Mod:transstates mkn112 →Optimisation by computing the force constant at the beginning of the calculation
• 17:1717:17, 22 October 2015 diff hist 0 N File:Chair b summary.PNG No edit summary current
• 17:1617:16, 22 October 2015 diff hist 0 Rep:Mod:transstates mkn112 →Optimisation by computing the force constant at the beginning of the calculation
• 13:5813:58, 22 October 2015 diff hist +154 Rep:Mod:transstates mkn112 →Optimisation using redundant coordinate editor
• 13:5513:55, 22 October 2015 diff hist +1,013 Rep:Mod:transstates mkn112 →Optimizing the "boat" and the "chair" transition structures
• 13:4113:41, 22 October 2015 diff hist −27 Rep:Mod:transstates mkn112 →Optimisation by computing the force constant at the beginning of the calculation
• 13:3613:36, 22 October 2015 diff hist +464 Rep:Mod:transstates mkn112 →Optimisation by computing the force constant at the beginning of the calculation
• 13:3113:31, 22 October 2015 diff hist +801 Rep:Mod:transstates mkn112 →Optimizing the "boat" and the "chair" transition structures
• 13:2513:25, 22 October 2015 diff hist +1 Rep:Mod:transstates mkn112 →Optimisation by computing the force constant at the beginning of the calculation
• 13:1713:17, 22 October 2015 diff hist +567 Rep:Mod:transstates mkn112 →Optimizing the "boat" and the "chair" transition structures
• 13:0513:05, 22 October 2015 diff hist +72 Rep:Mod:transstates mkn112 No edit summary
• 13:0413:04, 22 October 2015 diff hist +217 Rep:Mod:transstates mkn112 →Optimizing the "boat" and the "chair" transition structures
• 13:0013:00, 22 October 2015 diff hist +19 Rep:Mod:transstates mkn112 →Optimizing the two transition structures
• 12:5912:59, 22 October 2015 diff hist −1 Rep:Mod:transstates mkn112 →Frequency at 298K =
• 12:5912:59, 22 October 2015 diff hist −52 Rep:Mod:transstates mkn112 →Anti2 conformer: re-optimization, frequency and temperature
• 12:5512:55, 22 October 2015 diff hist +308 Rep:Mod:transstates mkn112 →Anti2 conformer: re-optimization, frequency and temperature
• 12:4812:48, 22 October 2015 diff hist +14 Rep:Mod:transstates mkn112 →Anti2 conformer: re-optimization, frequency and temperature
• 12:4812:48, 22 October 2015 diff hist +124 Rep:Mod:transstates mkn112 →Anti2 conformer: re-optimization, frequency and temperature

21 October 2015

• 14:1114:11, 21 October 2015 diff hist +1,287 Rep:Mod:transstates mkn112 →Anti2 conformer: re-optimization, frequency and temperature
• 13:5513:55, 21 October 2015 diff hist +35 Rep:Mod:transstates mkn112 →Anti2 conformer: re-optimization, frequency and temperature
• 13:5413:54, 21 October 2015 diff hist +19 Rep:Mod:transstates mkn112 →Anti2 conformer: re-optimization, frequency and temperature
• 13:5213:52, 21 October 2015 diff hist +272 Rep:Mod:transstates mkn112 →Anti2 conformer: re-optimization, frequency and temperature
• 13:3313:33, 21 October 2015 diff hist 0 Rep:Mod:transstates mkn112 →Anti2 conformer: re-optimization, frequency and temperature
• 13:2913:29, 21 October 2015 diff hist −341 Rep:Mod:transstates mkn112 →Anti2 conformer: re-optimization, frequency and temperature
• 13:2713:27, 21 October 2015 diff hist +221 Rep:Mod:transstates mkn112 →Anti2 conformer: re-optimization, frequency and temperature
• 13:2613:26, 21 October 2015 diff hist +3 Rep:Mod:transstates mkn112 →Anti2 conformer: re-optimization, frequency and temperature
• 13:2613:26, 21 October 2015 diff hist +140 Rep:Mod:transstates mkn112 →Anti2 conformer: re-optimization, frequency and temperature
• 13:2413:24, 21 October 2015 diff hist −108 Rep:Mod:transstates mkn112 →Anti2 conformer: re-optimization, frequency and temperature
• 13:1413:14, 21 October 2015 diff hist +89 Rep:Mod:transstates mkn112 →Anti2 conformer: re-optimization, frequency and temperature
• 13:0913:09, 21 October 2015 diff hist +125 Rep:Mod:transstates mkn112 →Anti2 conformer: re-optimization, frequency and temperature
• 13:0013:00, 21 October 2015 diff hist +67 Rep:Mod:transstates mkn112 →Anti2 conformer: re-optimization, frequency and temperature
• 12:5912:59, 21 October 2015 diff hist +98 Rep:Mod:transstates mkn112 →Anti2 conformer: re-optimization, frequency and temperature