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Uploads by Sh5214

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Date Name Thumbnail Size Description Versions
01:42, 10 March 2017 Sh5214 3 Reaction profile.png (file) 11 KB   1
00:42, 10 March 2017 Sh5214 3 DA exo IRC pm6.gjf (file) 2 KB   1
00:40, 10 March 2017 Sh5214 3 DA endo IRC pm6.gjf (file) 1 KB   1
00:40, 10 March 2017 Sh5214 3 Cheletropic IRC pm6.gjf (file) 1 KB   1
00:39, 10 March 2017 Sh5214 3 Exo IRC.png (file) 59 KB   1
00:38, 10 March 2017 Sh5214 3 Endo IRC.png (file) 60 KB   1
00:37, 10 March 2017 Sh5214 3 Cheletropic IRC.png (file) 59 KB   1
14:51, 9 March 2017 Sh5214 2 MO energy levels.png (file) 5 KB   1
14:40, 9 March 2017 Sh5214 2 MO diagram of TS.png (file) 46 KB   1
13:36, 9 March 2017 Sh5214 2 CYCLOHEXADIENE 13DIOXOLE ENDO TS B3LYP MO.LOG (file) 1.5 MB   1
11:47, 9 March 2017 Sh5214 2 MO diagram of exo TS.cdx (file) 49 KB   2
10:50, 9 March 2017 Sh5214 1 Reaction scheme.png (file) 46 KB   1
10:49, 9 March 2017 Sh5214 1 Bond lengths.png (file) 46 KB   2
15:52, 7 March 2017 Sh5214 2 CYCLOHEXADIENE 13DIOXOLE EXO TS B3LYP MO.LOG (file) 1.5 MB   1
15:45, 7 March 2017 Sh5214 2 CYCLOHEXADIENE 13DIOXOLE EXO TS B3LYP.LOG (file) 467 KB   1
15:42, 7 March 2017 Sh5214 2 CYCLOHEXADIENE MINIMISE B3LYP.LOG (file) 1.68 MB   1
15:27, 7 March 2017 Sh5214 2 13DIOXOLE MINIMISE B3LYP.LOG (file) 960 KB   1
15:06, 7 March 2017 Sh5214 2 13DIOXOLE MINIMISE PM6.LOG (file) 126 KB   1
15:33, 3 March 2017 Sh5214 1 MO diagram of TS.png (file) 42 KB   1
11:21, 2 March 2017 Sh5214 1 BUTADIENE ETHENE TS PM6.LOG (file) 375 KB   1
11:12, 2 March 2017 Sh5214 1 ETHENE MINIMISE PM6.LOG (file) 122 KB   1
10:53, 2 March 2017 Sh5214 1 BUTADIENE MINIMISE PM6.LOG (file) 196 KB   1
21:10, 23 February 2017 Sh5214 liquid sim rdf plot.png (file) 30 KB   1
21:09, 23 February 2017 Sh5214 liquid sim rdf.png (file) 30 KB   2
20:33, 23 February 2017 Sh5214 nvt heat capacity.png (file) 29 KB   2
20:26, 23 February 2017 Sh5214 liquid sim nvt heat capacity temperature.png (file) 27 KB Reverted to version as of 20:25, 23 February 2017 4
16:16, 23 February 2017 Sh5214 liquide sim d solid liquid cos vacf normalised.png (file) 36 KB   1
16:14, 23 February 2017 Sh5214 liquid sim d solid liquid cos vacf.png (file) 36 KB Reverted to version as of 16:10, 23 February 2017 7
12:49, 23 February 2017 Sh5214 liquid sim d gas integral vacf.png (file) 16 KB   3
12:48, 23 February 2017 Sh5214 liquid sim d liquid integral vacf.png (file) 16 KB Reverted to version as of 12:47, 23 February 2017 4
12:47, 23 February 2017 Sh5214 liquid sim d solid integral vacf.png (file) 17 KB   2
11:01, 23 February 2017 Sh5214 liquid sim d solid msd.png (file) 16 KB Reverted to version as of 11:00, 23 February 2017 4
11:00, 23 February 2017 Sh5214 liquid sim d gas msd.png (file) 16 KB   3
11:00, 23 February 2017 Sh5214 liquid sim d liquid msd.png (file) 14 KB   3
10:08, 23 February 2017 Sh5214 liquid sim npt density temperature.png (file) 37 KB   1
00:11, 22 February 2017 Sh5214 liquid sim intro all energy zoom.png (file) 41 KB   1
00:11, 22 February 2017 Sh5214 liquid sim intro all energy.png (file) 57 KB   1
00:10, 22 February 2017 Sh5214 liquid sim intro 001 temp.png (file) 22 KB   1
00:10, 22 February 2017 Sh5214 liquid sim intro 001 pressure.png (file) 23 KB   1
00:09, 22 February 2017 Sh5214 liquid sim intro 001 energy.png (file) 20 KB   1
16:00, 21 February 2017 Sh5214 liquid sim theory error maxima.png (file) 14 KB   1
15:51, 21 February 2017 Sh5214 liquid sim theory error.png (file) 21 KB   1
15:51, 21 February 2017 Sh5214 liquid sim theory energy.png (file) 25 KB   1
15:51, 21 February 2017 Sh5214 liquid sim theory analytical.png (file) 20 KB   1
11:03, 2 December 2016 Sh5214 Molecular dynamics plot 100 1000.png (file) 9 KB   1
10:55, 2 December 2016 Sh5214 Quasi-harmonic plot 300 1000.png (file) 8 KB   1
10:55, 2 December 2016 Sh5214 Quasi-harmonic plot 100 1000.png (file) 9 KB   1
10:46, 2 December 2016 Sh5214 Thermal exp coef.png (file) 5 KB   1
10:46, 2 December 2016 Sh5214 Kinetic temperature.png (file) 5 KB   1
10:46, 2 December 2016 Sh5214 Helmholz free energy.png (file) 19 KB   1
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