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This special page shows all uploaded files.
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Date
Name
Thumbnail
Size
Description
Versions
19:11, 18 March 2014
BoatTS failed checkpointstructure.PNG
(
file
)
52 KB
1
16:14, 18 March 2014
FV boat numbering.png
(
file
)
6 KB
1
11:27, 18 March 2014
ChairTS frozencoordinates step43 opt.PNG
(
file
)
41 KB
1
10:16, 18 March 2014
CHAIRTS FROZENCOORDINATES IRC STEP43 OPTIMISATION.mol
(
file
)
2 KB
1
10:11, 18 March 2014
CHAIRTS FROZENCOORDINATES IRC STEP43 OPTIMISATION.LOG
(
file
)
120 KB
1
20:04, 17 March 2014
ChairTS frozencoordinates paths.PNG
(
file
)
42 KB
1
19:48, 17 March 2014
ChairTS frozencoordinates IRC.gif
(
file
)
405 KB
2
16:37, 17 March 2014
CHAIRTS HESSIAN IRC STEP44 OPTIMISATION.LOG
(
file
)
135 KB
1
16:35, 17 March 2014
CHAIRTS HESSIAN IRC STEP44 OPTIMISATION.mol
(
file
)
2 KB
1
16:34, 17 March 2014
ChairTS step44 optimisedstructure.PNG
(
file
)
41 KB
1
16:25, 17 March 2014
ChairTS IRC path.PNG
(
file
)
37 KB
1
15:36, 17 March 2014
ChairTS hessian IRC.gif
(
file
)
110 KB
1
14:33, 17 March 2014
Frozencoordinates beforeandafteroptimisation.PNG
(
file
)
55 KB
1
13:59, 17 March 2014
CHAIRTS FROZENCOORDINATES SECONDOPTIMISATION.LOG
(
file
)
167 KB
1
13:39, 17 March 2014
CHAIRTS FROZENCOORDINATES.LOG
(
file
)
381 KB
1
13:38, 17 March 2014
ChairTS frozencoordinates.chk
(
file
)
1.3 MB
1
12:28, 17 March 2014
ChairTS hessian negvibration.gif
(
file
)
344 KB
2
11:51, 17 March 2014
CHAIRTS HESSIAN.LOG
(
file
)
761 KB
1
11:48, 17 March 2014
CHAIRTS HESSIAN.mol
(
file
)
2 KB
1
11:47, 17 March 2014
ChairTS hessian optimisedstructure.PNG
(
file
)
32 KB
1
11:00, 17 March 2014
ChairTS guessstructure highlighted.PNG
(
file
)
49 KB
1
10:56, 17 March 2014
Allylfragment optimisedstructure.PNG
(
file
)
16 KB
1
18:17, 16 March 2014
ANTI2 FREQUENCY.LOG
(
file
)
86 KB
1
18:17, 16 March 2014
ANTI2 631GD FREQUENCY 0.LOG
(
file
)
79 KB
1
18:17, 16 March 2014
ANTI2 631GD FREQUENCY.LOG
(
file
)
80 KB
1
18:17, 16 March 2014
ANIT2 HF 0K.LOG
(
file
)
135 KB
1
16:32, 16 March 2014
Anti2 HF irspectrum.PNG
(
file
)
10 KB
2
16:32, 16 March 2014
Anti2 HF 0K irspectrum.PNG
(
file
)
10 KB
2
16:32, 16 March 2014
Anti2 DFT irspectrum.PNG
(
file
)
15 KB
2
16:32, 16 March 2014
Anti2 DFT 0K irspectrum.PNG
(
file
)
14 KB
2
16:11, 16 March 2014
ANTI2 631GD OPTIMISATION.mol
(
file
)
2 KB
1
16:09, 16 March 2014
Anti2 631Gd optimisedstructure.PNG
(
file
)
24 KB
1
16:00, 16 March 2014
Anti2 optimisedstructure.PNG
(
file
)
27 KB
1
15:59, 16 March 2014
FV ANTI2.mol
(
file
)
2 KB
1
15:57, 16 March 2014
ANTI2 631GD OPTIMISATION.LOG
(
file
)
137 KB
1
15:57, 16 March 2014
FV ANTI2.LOG
(
file
)
151 KB
1
15:48, 16 March 2014
Gauche3 geffect.PNG
(
file
)
10 KB
1
14:16, 15 March 2014
FV GAUCHE3.LOG
(
file
)
167 KB
1
14:16, 15 March 2014
Gauche3 optimisedstructure.PNG
(
file
)
28 KB
1
13:35, 15 March 2014
Hexadiene gauche4 optimisedstructure.PNG
(
file
)
23 KB
1
13:29, 15 March 2014
Hexadiene gauche2 optimised structure.PNG
(
file
)
35 KB
1
13:25, 15 March 2014
Hexadiene anti1 optimisedstructure.PNG
(
file
)
22 KB
1
13:12, 15 March 2014
HEXADIENE ECLIPSED OPTIMISATION.mol
(
file
)
2 KB
1
13:12, 15 March 2014
HEXADIENE ECLIPSED OPTIMISATION.LOG
(
file
)
266 KB
1
11:55, 15 March 2014
HEXADIENE GAUCHE OPTIMISATION.mol
(
file
)
2 KB
1
11:44, 15 March 2014
HEXADIENE GAUCHE OPTIMISATION.LOG
(
file
)
291 KB
1
15:19, 14 March 2014
Hexadiene anti optimisation.mol
(
file
)
2 KB
1
15:14, 14 March 2014
HEXADIENE ANTI OPTIMISATION.LOG
(
file
)
511 KB
1
14:42, 14 March 2014
Hexadiene anti wrong.PNG
(
file
)
124 KB
1
12:38, 14 March 2014
DATS hessian mo23.cub.jvxl
(
file
)
15 KB
1
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