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20:11, 12 March 2018
MO diagram.cdx
(
file
)
67 KB
6
20:07, 12 March 2018
IRC FROM CYCLOHEXENE ATTEMPT1 BOTH WAYS.LOG
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file
)
726 KB
1
20:05, 12 March 2018
CYCLOHEXENE OPTIMISATION ATTEMPT4.LOG
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file
)
225 KB
1
20:03, 12 March 2018
BUTADIENE ETHENE TRANSITIONSTATE PM6.LOG
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file
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366 KB
2
20:02, 12 March 2018
ETHENE MINIMISATION ATTEMPT1.LOG
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file
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122 KB
2
15:37, 11 March 2018
CIS BUTADIENE ATTEMPT3.LOG
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file
)
361 KB
2
01:05, 8 November 2017
MD plot of prim cell vol vs temp 100 - 1000K - new.png
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file
)
14 KB
1
01:03, 8 November 2017
QH plot of prim cell vol vs temp 0 - 1000K - new.png
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file
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15 KB
1
00:47, 8 November 2017
MD plot of prim cell vol vs temp 100 - 1000K .png
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file
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12 KB
1
00:45, 8 November 2017
QH plot of prim cell vol vs temp 0 - 1000K .png
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file
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14 KB
1
15:47, 7 November 2017
Both MD and QH plots.png
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file
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27 KB
1
22:26, 6 November 2017
E(k) vs k.PNG
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file
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10 KB
1
10:34, 3 November 2017
Lattice constant vs. temp.png
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file
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10 KB
1
10:33, 3 November 2017
Free energy (eV) vs temp.png
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file
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8 KB
1
09:58, 3 November 2017
64x64x64 shrinking factor invert.png
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file
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5 KB
1
09:58, 3 November 2017
32x32x32 shrinking factor invert.png
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file
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5 KB
1
09:56, 3 November 2017
16x16x16 shrinking factor invert.png
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file
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6 KB
1
09:56, 3 November 2017
8x8x8 shrinking factor invert.png
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file
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6 KB
1
09:56, 3 November 2017
6x6x6 shrinking factor invert.png
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file
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5 KB
1
09:56, 3 November 2017
5x5x5 shrinking factor invert.png
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file
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5 KB
1
09:50, 3 November 2017
4x4x4 shrinking factor invert.png
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file
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5 KB
1
09:49, 3 November 2017
3x3x3 shrinking factor invert.png
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file
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5 KB
1
09:49, 3 November 2017
2x2x2 shrinking factor invert.png
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file
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5 KB
1
09:39, 3 November 2017
First Phonon Disperson Curves Invert.png
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file
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8 KB
1
09:27, 3 November 2017
1x1x1 shrinking factor invert.png
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file
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5 KB
1
16:49, 30 October 2017
64x64x64 shrinking factor.PNG
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file
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10 KB
1
16:39, 30 October 2017
32x32x32 shrinking factor.PNG
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file
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10 KB
1
16:17, 30 October 2017
5x5x5 shrinking factor.PNG
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file
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14 KB
1
16:12, 30 October 2017
3x3x3 shrinking factor.PNG
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file
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15 KB
1
15:45, 30 October 2017
First Phonon Disperson Curves.PNG
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file
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13 KB
1
15:29, 30 October 2017
16x16x16 shrinking factor.PNG
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file
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10 KB
1
15:29, 30 October 2017
8x8x8 shrinking factor.PNG
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file
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12 KB
1
15:29, 30 October 2017
6x6x6 shrinking factor.PNG
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file
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13 KB
1
15:25, 30 October 2017
4x4x4 shrinking factor.PNG
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file
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13 KB
1
15:21, 30 October 2017
2x2x2 shrinking factor.PNG
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file
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14 KB
1
15:16, 30 October 2017
1x1x1 shrinking factor.PNG
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file
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13 KB
1
16:33, 19 May 2017
VERY LAST PIC.png
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file
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80 KB
1
16:32, 19 May 2017
VERY SECOND LAST.png
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file
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86 KB
1
18:12, 18 May 2017
Last bullet point.png
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file
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93 KB
1
18:12, 18 May 2017
Penulltimate bullet point.png
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file
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81 KB
1
18:11, 18 May 2017
Second bullet point.png
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file
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90 KB
1
18:10, 18 May 2017
Example 2 for polanyi.png
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file
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82 KB
1
18:09, 18 May 2017
Example 1 for Polanyi.png
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file
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91 KB
1
16:54, 18 May 2017
MEP-just off transition state.png
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file
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104 KB
2
16:52, 18 May 2017
Finding energy of reactants.png
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file
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83 KB
1
16:51, 18 May 2017
Energy of reactants.png
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file
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53 KB
1
16:50, 18 May 2017
Energy of products.png
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file
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45 KB
1
15:19, 18 May 2017
F - H2 t state.png
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file
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91 KB
1
11:48, 18 May 2017
-2.5, -5.2.png
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file
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72 KB
1
15:26, 16 May 2017
Conditions that do not lead to reaction.png
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file
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97 KB
1
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_vs_temp.png)
