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Date
Name
Thumbnail
Size
Description
Versions
01:25, 10 March 2017
Quasi-Harmonic and Molecular Dynamics Primitive Cell Volumes against Temperature cet114.png
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file
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78 KB
1
19:11, 9 March 2017
Primitive Cell Volume against Temperature cet114.png
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49 KB
1
18:56, 9 March 2017
Lattice Constants against Temperature cet114.png
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46 KB
1
18:54, 9 March 2017
Free Energy against Temperature cet114.png
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file
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54 KB
1
18:30, 9 March 2017
Free Energy against K-point Grid Size cet114.png
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file
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56 KB
1
17:49, 9 March 2017
MgO Phonon DOS 64x64x64 cet114.png
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file
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8 KB
1
17:49, 9 March 2017
MgO Phonon DOS 32x32x32 cet114.png
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file
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8 KB
1
17:48, 9 March 2017
MgO Phonon DOS 16x16x16 cet114.png
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file
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8 KB
1
17:48, 9 March 2017
MgO Phonon DOS 8x8x8 cet114.png
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file
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8 KB
1
17:48, 9 March 2017
MgO Phonon DOS 4x4x4 cet114.png
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file
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8 KB
1
17:48, 9 March 2017
MgO Phonon DOS 3x3x3 cet114.png
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file
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7 KB
1
17:46, 9 March 2017
MgO Phonon DOS 2x2x2 cet114.png
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file
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7 KB
1
17:19, 9 March 2017
MgO Phonon DOS 1x1x1 cet114.png
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file
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8 KB
1
17:06, 9 March 2017
MgO Phonon dispersion cet114.png
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file
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11 KB
1
14:42, 3 March 2017
Primitive cell inside the conventional cet114.png
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73 KB
1
14:41, 3 March 2017
Primitive cell cet114.png
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23 KB
1
14:33, 3 March 2017
Conventional cell cet114.png
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116 KB
1
13:47, 3 November 2016
Reaction Graph cet114.png
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file
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15 KB
2
19:18, 2 November 2016
Endo IRC graph cet114.png
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461 KB
1
19:05, 2 November 2016
CHELETROPIC IRC cet114.gif
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1.38 MB
1
19:04, 2 November 2016
EXO IRC cet114.gif
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780 KB
1
19:04, 2 November 2016
ENDO IRC cet114.gif
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file
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810 KB
5
18:16, 2 November 2016
EXERCISE 1 TS OPTIMISATION cet114.LOG
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file
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215 KB
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15:13, 2 November 2016
Exo TS LUMO cet114.jpg
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104 KB
1
15:12, 2 November 2016
Exo TS lowest energy cet114.jpg
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107 KB
1
15:12, 2 November 2016
Exo TS HOMO cet114.jpg
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109 KB
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15:12, 2 November 2016
Exo TS highest energy cet114.jpg
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106 KB
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15:07, 2 November 2016
Endo TS LUMO cet114.jpg
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118 KB
1
15:07, 2 November 2016
Endo TS lowest energy cet114.jpg
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106 KB
1
15:06, 2 November 2016
Endo TS HOMO cet114.jpg
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118 KB
1
15:06, 2 November 2016
Endo TS highest energy cet114.jpg
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file
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124 KB
1
14:31, 1 November 2016
Cyclohexene TS LUMO cet114.jpg
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file
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158 KB
1
14:31, 1 November 2016
Cyclohexene TS lowest energy cet114.jpg
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file
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154 KB
1
14:30, 1 November 2016
Cyclohexene TS HOMO cet114.jpg
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file
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154 KB
1
14:30, 1 November 2016
Cyclohexene TS highest energy cet114.jpg
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153 KB
1
14:22, 1 November 2016
Ethene LUMO cet114.jpg
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124 KB
1
14:22, 1 November 2016
Ethene HOMO cet114.jpg
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96 KB
1
14:13, 1 November 2016
Butadiene LUMO cet114.jpg
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106 KB
1
14:13, 1 November 2016
Butadiene HOMO cet114.jpg
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96 KB
1
14:11, 1 November 2016
MO Diagram.jpg
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35 KB
3
15:24, 31 October 2016
Carbon bonds.jpg
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9 KB
1
