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16:16, 17 December 2015
IRC Cyclohexene SA4213TS.png
(
file
)
34 KB
1
16:15, 17 December 2015
IRC Reaction Pathway SA4213TS.gif
(
file
)
866 KB
2
15:13, 17 December 2015
LUMO of TS (front) SA4213TS.png
(
file
)
171 KB
1
15:12, 17 December 2015
HOMO of TS (front) SA4213TS.png
(
file
)
173 KB
1
15:11, 17 December 2015
-956 imaginary SA4213TS.gif
(
file
)
1.14 MB
1
15:09, 17 December 2015
Diels Alder TS Energy Summary SA4213TS.png
(
file
)
15 KB
1
15:07, 17 December 2015
P2 OPTBERNYTS DIELS ALDER SEMI AM1 SA4213TS.LOG
(
file
)
618 KB
1
15:03, 17 December 2015
Ethene LUMO SA4213TS.png
(
file
)
103 KB
1
15:03, 17 December 2015
Ethene HOMO SA4213TS.png
(
file
)
89 KB
1
15:02, 17 December 2015
ETHENE SEMIAM1 OPT+FREQ SA4213TS.LOG
(
file
)
96 KB
1
15:02, 17 December 2015
Ethene Energy Summary SA4213TS.png
(
file
)
15 KB
1
15:01, 17 December 2015
Butadiene LUMO SA4213TS.png
(
file
)
131 KB
1
15:00, 17 December 2015
Butadiene HOMO SA4213TS.png
(
file
)
115 KB
1
14:59, 17 December 2015
Butadiene Energy Summary SA4213TS.png
(
file
)
19 KB
1
14:59, 17 December 2015
CISBUTADIENE SEMIAM1 OPT SA4213TS.LOG
(
file
)
78 KB
1
14:56, 17 December 2015
OPTFREQ CHAIR TSBERNY REOPTIMISATION 631GD SA4213TS.LOG
(
file
)
228 KB
1
14:54, 17 December 2015
OPTFREQ BOAT TS QST2 NEWGEOMETRY REOPTIMISATION 631GD SA4213TS.LOG
(
file
)
519 KB
1
14:46, 17 December 2015
Boat Labelling SA4213TS.png
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file
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119 KB
1
14:45, 17 December 2015
Chair Labelling SA4213TS.png
(
file
)
104 KB
1
14:43, 17 December 2015
CHAIR GUESS TS CI IRC HF321G SA4213TS.LOG
(
file
)
892 KB
1
14:41, 17 December 2015
IRC Graphs SA4213TS.png
(
file
)
38 KB
1
14:34, 17 December 2015
Boat QST2 Transition State SA4213TS.gif
(
file
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553 KB
1
14:34, 17 December 2015
Boat QST2 Output Labelling SA4213TS.png
(
file
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72 KB
1
14:32, 17 December 2015
Boat QST2 Input Labelling SA4213TS.png
(
file
)
77 KB
1
14:30, 17 December 2015
Boat QST2 Energy Summary.png
(
file
)
16 KB
1
14:30, 17 December 2015
BOAT HF321G TS QST2 ANTI2 NEWGEOMETRY SA4213TS.LOG
(
file
)
641 KB
1
14:25, 17 December 2015
Chair Derivative Bond Labelling SA4213TS.png
(
file
)
85 KB
1
14:22, 17 December 2015
Chair Derivative Bond Transition Vibration SA4213TS.gif
(
file
)
523 KB
1
14:21, 17 December 2015
Chair Derivative Bond Energy Summary SA4213TS.png
(
file
)
14 KB
1
14:21, 17 December 2015
CHAIR DERIVATIVE BOND HF321G SA4213TS.LOG
(
file
)
252 KB
1
14:17, 17 December 2015
Chair TSBerny OptFreq HF321G Imaginary Frequency SA4213TS.gif
(
file
)
647 KB
1
14:13, 17 December 2015
Chair TSBerny IRSpectrum SA4213TS.png
(
file
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15 KB
1
14:13, 17 December 2015
Chair TSBerny Energy Summary SA4213TS.png
(
file
)
15 KB
1
14:12, 17 December 2015
CHAIR GUESS TS CI OPTFREQ HF321G SA4213TS.LOG
(
file
)
294 KB
1
14:04, 17 December 2015
Allyl Energy Summary SA4213TS.png
(
file
)
13 KB
1
14:04, 17 December 2015
ALLYL FRAGMENT HF321G OPT SA4213TS.LOG
(
file
)
35 KB
1
13:58, 17 December 2015
Frequency Spectrum of 15 Hexadiene SA4213TS.png
(
file
)
15 KB
1
13:57, 17 December 2015
Frequency Energy Summary of 15 Hexadiene SA4213TS.png
(
file
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15 KB
1
13:56, 17 December 2015
Labelling Comparison of 15 Hexadiene SA4213TS.png
(
file
)
221 KB
1
13:48, 17 December 2015
Anti2 631Gd SA4213TS.LOG
(
file
)
144 KB
1
13:46, 17 December 2015
Anti2 631Gd Energy Summary SA4213TS.png
(
file
)
15 KB
1
13:42, 17 December 2015
Gauche3 HOMO SA4213TS.png
(
file
)
181 KB
1
13:18, 17 December 2015
Opt Gauche3 HF321G SA4213TS.LOG
(
file
)
343 KB
1
13:18, 17 December 2015
Opt Gauche HF321G SA4213TS.LOG
(
file
)
203 KB
1
13:18, 17 December 2015
Opt Anti2 HF321G SA4213TS.LOG
(
file
)
86 KB
1
13:18, 17 December 2015
Opt Anti1 HF321G SA4213TS.LOG
(
file
)
174 KB
1
13:10, 17 December 2015
Gauche4 Energy Summary SA4213TS.png
(
file
)
12 KB
1
13:10, 17 December 2015
Gauche3 Energy Summary SA4213TS.png
(
file
)
13 KB
1
13:10, 17 December 2015
Anti2 Energy Summary SA4213TS.png
(
file
)
15 KB
1
13:01, 17 December 2015
Anti1 Energy Summary SA4213TS.png
(
file
)
15 KB
1
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