User contributions for Wl5015

3 March 2016

• 16:1716:17, 3 March 2016 diff hist +7 Rep:Mod:LWY0325 →One mode is known as the "umbrella" mode, which one is this?
• 16:1616:16, 3 March 2016 diff hist −1 Rep:Mod:LWY0325 No edit summary
• 16:1416:14, 3 March 2016 diff hist −586 Rep:Mod:LWY0325 No edit summary
• 16:0916:09, 3 March 2016 diff hist +232 Rep:Mod:LWY0325 No edit summary
• 15:4015:40, 3 March 2016 diff hist +8 Rep:Mod:LWY0325 →The product energy is lower than that of the reactants, so the product is more stable.
• 15:3915:39, 3 March 2016 diff hist +95 Rep:Mod:LWY0325 →Reaction energy of N2 + 3H2 -> 2NH3
• 15:3515:35, 3 March 2016 diff hist −3 Rep:Mod:LWY0325 →Reaction energy of N2 + 3H2 -> 2NH3
• 15:3515:35, 3 March 2016 diff hist +40 Rep:Mod:LWY0325 →ΔE=2*E(NH3)-[E(N2)+3*E(H2)]= 0.05579073 au
• 15:3315:33, 3 March 2016 diff hist +48 Rep:Mod:LWY0325 →Reaction energy of N2 + 3H2 -> 2NH3
• 15:3215:32, 3 March 2016 diff hist +208 Rep:Mod:LWY0325 No edit summary
• 15:2115:21, 3 March 2016 diff hist +68 Rep:Mod:LWY0325 No edit summary
• 15:2015:20, 3 March 2016 diff hist 0 N File:Capture charge distribution H2.PNG No edit summary current
• 15:1915:19, 3 March 2016 diff hist 0 N File:Capture display vibration H2.PNG No edit summary current
• 15:1815:18, 3 March 2016 diff hist +149 Rep:Mod:LWY0325 No edit summary
• 15:1515:15, 3 March 2016 diff hist +178 Rep:Mod:LWY0325 No edit summary
• 15:1415:14, 3 March 2016 diff hist 0 N File:LWY H2 INPUT.LOG No edit summary current
• 15:1115:11, 3 March 2016 diff hist +295 Rep:Mod:LWY0325 No edit summary
• 15:1015:10, 3 March 2016 diff hist +396 Rep:Mod:LWY0325 No edit summary
• 14:5914:59, 3 March 2016 diff hist +68 Rep:Mod:LWY0325 No edit summary
• 14:5814:58, 3 March 2016 diff hist 0 N File:Capture charge distribution N2.PNG No edit summary current
• 14:5014:50, 3 March 2016 diff hist −102 Rep:Mod:LWY0325 →Which modes are "bending" vibrations and which are "bond stretch" vibrations?
• 14:5014:50, 3 March 2016 diff hist −269 Rep:Mod:LWY0325 No edit summary
• 14:4914:49, 3 March 2016 diff hist +521 Rep:Mod:LWY0325 No edit summary
• 14:4814:48, 3 March 2016 diff hist 0 N File:Capture display vibration N2.PNG No edit summary current
• 14:4414:44, 3 March 2016 diff hist +178 Rep:Mod:LWY0325 No edit summary
• 14:4214:42, 3 March 2016 diff hist 0 N File:LWY N2 INPUT.LOG No edit summary current
• 14:3314:33, 3 March 2016 diff hist +296 Rep:Mod:LWY0325 No edit summary
• 14:3014:30, 3 March 2016 diff hist +398 Rep:Mod:LWY0325 No edit summary

29 February 2016

• 16:4716:47, 29 February 2016 diff hist +65 Rep:Mod:LWY0325 No edit summary
• 16:4616:46, 29 February 2016 diff hist 0 N File:Capture charge distribution.PNG No edit summary current
• 16:4416:44, 29 February 2016 diff hist +4 Rep:Mod:LWY0325 →Display Vibrations
• 16:3516:35, 29 February 2016 diff hist +34 Rep:Mod:LWY0325 No edit summary
• 16:3316:33, 29 February 2016 diff hist 0 N File:Capture display vibration.PNG No edit summary current
• 16:3016:30, 29 February 2016 diff hist +480 Rep:Mod:LWY0325 No edit summary
• 16:1416:14, 29 February 2016 diff hist −3 Rep:Mod:LWY0325 No edit summary
• 16:1316:13, 29 February 2016 diff hist 0 N File:LWY PHUNT HN3 OPTF POP.LOG No edit summary current
• 16:1216:12, 29 February 2016 diff hist +191 Rep:Mod:LWY0325 No edit summary
• 15:5715:57, 29 February 2016 diff hist 0 N File:Wl5015 Phunt HN3 optf pop.chk No edit summary current
• 15:4315:43, 29 February 2016 diff hist −2 Rep:Mod:LWY0325 No edit summary
• 15:4215:42, 29 February 2016 diff hist +303 Rep:Mod:LWY0325 No edit summary
• 15:3515:35, 29 February 2016 diff hist +14 Rep:Mod:LWY0325 No edit summary
• 15:3315:33, 29 February 2016 diff hist +121 Rep:Mod:LWY0325 No edit summary
• 15:2315:23, 29 February 2016 diff hist +4 Rep:Mod:LWY0325 →What is the point group of your molecule?
• 15:2315:23, 29 February 2016 diff hist +12 Rep:Mod:LWY0325 →What is the RMS gradient?
• 15:2315:23, 29 February 2016 diff hist +14 Rep:Mod:LWY0325 →What is the final energy E(RB3LYP) in atomic units (au)?
• 15:2215:22, 29 February 2016 diff hist +12 Rep:Mod:LWY0325 →What is the basis set?
• 15:2215:22, 29 February 2016 diff hist +8 Rep:Mod:LWY0325 →What is the calculation method?
• 15:2115:21, 29 February 2016 diff hist +5 Rep:Mod:LWY0325 →What is the molecule?
• 15:1515:15, 29 February 2016 diff hist +238 Rep:Mod:LWY0325 No edit summary
• 14:2314:23, 29 February 2016 diff hist +12 N Rep:Mod:LWY0325 Created page with "NH3 molecule"