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16:58, 21 March 2014
OPT 631G CHAIRTS METHOD1 BCHL.LOG
(
file
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265 KB
1
16:58, 21 March 2014
FREQ+OPT CHAIRTS GUESS1 BCHL RUN2.LOG
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file
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241 KB
1
16:58, 21 March 2014
OPT ALLYLFRAGMENT BCHL.LOG
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file
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66 KB
1
16:48, 21 March 2014
OPT ANTI REORGANISEH BCHL.LOG
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file
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344 KB
1
16:48, 21 March 2014
OPT ANTI2 631G FREQ BCHL.LOG
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file
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80 KB
1
16:48, 21 March 2014
OPT GAUCHE2 BCHL.LOG
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file
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48 KB
1
16:48, 21 March 2014
OPTIMISED GAUCHE LOWESTENERGY BCHL.LOG
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file
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310 KB
1
16:48, 21 March 2014
OPT GAUCHE ATTEMPT1.LOG
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file
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240 KB
1
16:48, 21 March 2014
OPT ANTI ATTEMPT1.LOG
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file
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123 KB
1
16:38, 21 March 2014
HOMO endo ts bchl.png
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file
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16 KB
1
16:36, 21 March 2014
HOMO exo ts bchl.png
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file
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50 KB
1
16:22, 21 March 2014
Bond lengths and through space interactions- exo vs endo bchl.jpg
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file
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23 KB
1
13:56, 21 March 2014
Opt after IRC method 1 bchl.png
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file
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9 KB
2
13:45, 21 March 2014
Final structure IRC 50 step chair method 2.png
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file
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11 KB
1
13:38, 21 March 2014
IRC 50 steps chair method 1 bchl.png
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file
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36 KB
2
13:34, 21 March 2014
IRC 50 steps chair freeze bchl.png
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file
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30 KB
1
13:23, 21 March 2014
IRC 125 step chair ts method 1 bchl.png
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file
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29 KB
1
12:50, 21 March 2014
Final structure IRC 50 step chair method 1.png
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file
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14 KB
1
12:46, 21 March 2014
Norm rms gradient 50 step chair ts method 1 bchl.png
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13 KB
1
12:43, 21 March 2014
IRC 50step chair ts method1 bchl.png
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file
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12 KB
1
12:42, 21 March 2014
IRC 50 step chair ts method 1 bchl.svg
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file
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11 KB
2
12:36, 21 March 2014
RMS Gradient Norm ts method 1 bchl 50 step.svg
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file
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20 KB
1
10:46, 21 March 2014
Endo ts optimised bchl.png
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file
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22 KB
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10:42, 21 March 2014
Exo ts optimised bchl.png
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file
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23 KB
1
10:18, 21 March 2014
Exo ts imaginary frequency bchl.gif
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file
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322 KB
3
10:02, 21 March 2014
Cyclohexadiene and maleic anhydride bchl.jpg
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15 KB
2
09:40, 21 March 2014
Ethene and cisbutadiene transition state bchl real freq.gif
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file
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318 KB
3
08:36, 21 March 2014
Optimised ts structure DA1 bchl.png
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file
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22 KB
1
08:11, 21 March 2014
Ethene and cisbutadiene transition state.gif
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file
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309 KB
2
07:58, 21 March 2014
Guess ts structure for ethene cisbutadiene bchl.png
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file
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22 KB
3
07:35, 21 March 2014
Lumo cisbutadiene bchl.png
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file
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61 KB
3
07:34, 21 March 2014
Homo cisbutadiene bchl.png
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file
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64 KB
2
07:24, 21 March 2014
Cisbutadiene and ethene bchl.jpg
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file
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4 KB
1
05:59, 21 March 2014
Imaginary vibration boat ts 631G bchl.gif
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file
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523 KB
2
05:50, 21 March 2014
Imaginary vibration 839cm-1 bchl boat.gif
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file
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253 KB
2
05:43, 21 March 2014
QST2 boat ts bchl 631G.png
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file
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41 KB
1
05:00, 21 March 2014
Chair like initial TS bchl anti2.png
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file
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31 KB
1
04:37, 21 March 2014
Labelled atoms for qst2 bchl.png
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file
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37 KB
1
04:04, 21 March 2014
Imaginary vibration 818cm-1 bchl fc method.gif
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file
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320 KB
4
03:36, 21 March 2014
Opt 631G chairtsfreeze bchl.png
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file
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37 KB
1
03:01, 21 March 2014
Imaginary vibration bchl method1 631G.gif
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file
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353 KB
2
02:59, 21 March 2014
Imaginary vibration 818cm-1 bchl hessian.gif
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file
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296 KB
1
01:53, 21 March 2014
Opt 631G chairtsmethod1 bchl.png
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file
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40 KB
1
23:59, 20 March 2014
Labelled HF-3-21G anti2 structure bchl.jpg
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file
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15 KB
1
23:59, 20 March 2014
Labelled B3LYP-6-31G anti2 structure bchl.jpg
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file
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15 KB
1
16:26, 20 March 2014
Clinal C4-C5 min struct bchl.jpg
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file
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14 KB
1
16:26, 20 March 2014
Gauche C3-C4 min struct bchl.jpg
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file
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16 KB
1
16:26, 20 March 2014
Clinal C2-C3 min struct bchl.jpg
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file
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13 KB
1
16:00, 20 March 2014
Gauche C3-C4 gaucheattempt1 bchl.jpg
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file
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18 KB
1
16:00, 20 March 2014
Eclipsed C4-C5 gaucheattempt 1 bchl.jpg
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file
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20 KB
1
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