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Name
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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
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1 KB
1
00:40, 10 March 2017
Sh5214 3 Cheletropic IRC pm6.gjf
(
file
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1 KB
1
00:39, 10 March 2017
Sh5214 3 Exo IRC.png
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file
)
59 KB
1
00:38, 10 March 2017
Sh5214 3 Endo IRC.png
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file
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60 KB
1
00:37, 10 March 2017
Sh5214 3 Cheletropic IRC.png
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file
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59 KB
1
14:51, 9 March 2017
Sh5214 2 MO energy levels.png
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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
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file
)
1.5 MB
1
11:47, 9 March 2017
Sh5214 2 MO diagram of exo TS.cdx
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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
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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
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126 KB
1
15:33, 3 March 2017
Sh5214 1 MO diagram of TS.png
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file
)
42 KB
1
11:21, 2 March 2017
Sh5214 1 BUTADIENE ETHENE TS PM6.LOG
(
file
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375 KB
1
11:12, 2 March 2017
Sh5214 1 ETHENE MINIMISE PM6.LOG
(
file
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122 KB
1
10:53, 2 March 2017
Sh5214 1 BUTADIENE MINIMISE PM6.LOG
(
file
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196 KB
1
21:10, 23 February 2017
Sh5214 liquid sim rdf plot.png
(
file
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30 KB
1
21:09, 23 February 2017
Sh5214 liquid sim rdf.png
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file
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30 KB
2
20:33, 23 February 2017
Sh5214 nvt heat capacity.png
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file
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29 KB
2
20:26, 23 February 2017
Sh5214 liquid sim nvt heat capacity temperature.png
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file
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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
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file
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36 KB
1
16:14, 23 February 2017
Sh5214 liquid sim d solid liquid cos vacf.png
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file
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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
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file
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16 KB
3
12:48, 23 February 2017
Sh5214 liquid sim d liquid integral vacf.png
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file
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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
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file
)
17 KB
2
11:01, 23 February 2017
Sh5214 liquid sim d solid msd.png
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file
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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
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file
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16 KB
3
11:00, 23 February 2017
Sh5214 liquid sim d liquid msd.png
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file
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14 KB
3
10:08, 23 February 2017
Sh5214 liquid sim npt density temperature.png
(
file
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37 KB
1
00:11, 22 February 2017
Sh5214 liquid sim intro all energy zoom.png
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file
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41 KB
1
00:11, 22 February 2017
Sh5214 liquid sim intro all energy.png
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file
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57 KB
1
00:10, 22 February 2017
Sh5214 liquid sim intro 001 temp.png
(
file
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22 KB
1
00:10, 22 February 2017
Sh5214 liquid sim intro 001 pressure.png
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file
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23 KB
1
00:09, 22 February 2017
Sh5214 liquid sim intro 001 energy.png
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file
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20 KB
1
16:00, 21 February 2017
Sh5214 liquid sim theory error maxima.png
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file
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14 KB
1
15:51, 21 February 2017
Sh5214 liquid sim theory error.png
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file
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21 KB
1
15:51, 21 February 2017
Sh5214 liquid sim theory energy.png
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file
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25 KB
1
15:51, 21 February 2017
Sh5214 liquid sim theory analytical.png
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file
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20 KB
1
11:03, 2 December 2016
Sh5214 Molecular dynamics plot 100 1000.png
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file
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9 KB
1
10:55, 2 December 2016
Sh5214 Quasi-harmonic plot 300 1000.png
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file
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8 KB
1
10:55, 2 December 2016
Sh5214 Quasi-harmonic plot 100 1000.png
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file
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9 KB
1
10:46, 2 December 2016
Sh5214 Thermal exp coef.png
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file
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5 KB
1
10:46, 2 December 2016
Sh5214 Kinetic temperature.png
(
file
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5 KB
1
10:46, 2 December 2016
Sh5214 Helmholz free energy.png
(
file
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19 KB
1
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