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This special page shows all uploaded files.
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Date
Name
Thumbnail
Size
Description
Versions
21:29, 17 February 2011
Cyclohexadiene and Maleic Anhydride reaction schematic.jpeg
(
file
)
13 KB
1
21:29, 17 February 2011
Butadiene and ethylene reaction schematic.jpeg
(
file
)
3 KB
1
16:22, 15 February 2011
Calculated DFT boat transition state.jpeg
(
file
)
17 KB
1
15:04, 15 February 2011
Calculated DFT chair transition state.jpeg
(
file
)
33 KB
1
14:20, 15 February 2011
Correct boat ts IRC progress.jpeg
(
file
)
33 KB
1
14:20, 15 February 2011
Correct boat ts last step of IRC.jpeg
(
file
)
27 KB
1
14:20, 15 February 2011
Correct boat ts 1st step of IRC.jpeg
(
file
)
24 KB
1
13:54, 15 February 2011
Vibration causing reaction from correct boat transition state.jpeg
(
file
)
23 KB
1
13:54, 15 February 2011
Correct calculated boat transition state.jpeg
(
file
)
16 KB
1
13:53, 15 February 2011
Boat ts for molfile.mol
(
file
)
2 KB
1
13:11, 15 February 2011
Final geometry for correct boat QST2 calculation.jpeg
(
file
)
25 KB
1
13:10, 15 February 2011
Starting geometry for correct boat QST2 calculation.jpeg
(
file
)
26 KB
1
12:55, 15 February 2011
Wrong boat ts IRC progress.jpeg
(
file
)
35 KB
1
12:55, 15 February 2011
Wrong boat ts last step of IRC.jpeg
(
file
)
41 KB
1
12:55, 15 February 2011
Wrong boat ts 1st step of IRC.jpeg
(
file
)
35 KB
1
15:19, 14 February 2011
Vibration causing reaction from wrong boat transition state.jpeg
(
file
)
26 KB
2
15:19, 14 February 2011
Wrong calculated boat transition state.jpeg
(
file
)
40 KB
1
15:18, 14 February 2011
Schematic of wrong boat transition state.jpeg
(
file
)
10 KB
1
15:16, 14 February 2011
Wrong boat ts for molfile.mol
(
file
)
2 KB
1
15:03, 14 February 2011
Final geometry for QST2 calculation.jpeg
(
file
)
42 KB
1
15:03, 14 February 2011
Starting geometry for QST2 calculation.jpeg
(
file
)
50 KB
1
14:09, 14 February 2011
Chair TS frozen coordinates after opt of distance.jpeg
(
file
)
36 KB
1
14:09, 14 February 2011
Chair TS frozen coordinates before opt of distance.jpeg
(
file
)
40 KB
1
12:58, 14 February 2011
CHAIR TS molfile.mol
(
file
)
2 KB
1
12:48, 14 February 2011
Chair ts IRC progress.jpeg
(
file
)
30 KB
1
12:48, 14 February 2011
Chair ts last step of IRC.jpeg
(
file
)
29 KB
1
12:48, 14 February 2011
Chair ts 1st step of IRC.jpeg
(
file
)
31 KB
1
18:10, 13 February 2011
Vibration causing reaction from chair TS.jpeg
(
file
)
319 KB
1
17:48, 13 February 2011
Vibration causing reaction from chair transition state.jpeg
(
file
)
70 KB
1
17:42, 13 February 2011
Calculated chair transition state.jpeg
(
file
)
35 KB
1
17:41, 13 February 2011
Schematic of chair transition state.jpeg
(
file
)
10 KB
1
15:55, 13 February 2011
IR spectrum of anti 2 reactant.jpeg
(
file
)
34 KB
1
15:12, 13 February 2011
DFT B3LYP 6-31G(d) H-C-H bond angles.jpeg
(
file
)
20 KB
1
15:12, 13 February 2011
DFT B3LYP 6-31G(d) C-C-C bond angles.jpeg
(
file
)
13 KB
1
15:12, 13 February 2011
DFT B3LYP 6-31G(d) C-H bond lengths.jpeg
(
file
)
15 KB
1
15:12, 13 February 2011
DFT B3LYP 6-31G(d) C-C bond lengths.jpeg
(
file
)
12 KB
1
15:11, 13 February 2011
6-31G(d) C-C bond lengths.jpeg
(
file
)
12 KB
2
15:10, 13 February 2011
6-31G(d) H-C-H bond angles.jpeg
(
file
)
20 KB
1
15:10, 13 February 2011
6-31G(d) C-C-C bond angles.jpeg
(
file
)
13 KB
1
15:10, 13 February 2011
6-31G(d) C-H bond lengths.jpeg
(
file
)
15 KB
1
15:06, 13 February 2011
HF 3-21G H-C-H bond angles.jpeg
(
file
)
20 KB
1
15:06, 13 February 2011
HF 3-21G C-C-C bond angles.jpeg
(
file
)
12 KB
1
15:05, 13 February 2011
HF 3-21G C-H bond lengths.jpeg
(
file
)
15 KB
1
15:05, 13 February 2011
HF 3-21G C-C bond lengths.jpeg
(
file
)
10 KB
1
14:02, 13 February 2011
Anti reactant 2 dft fully optimised.mol
(
file
)
2 KB
1
14:02, 13 February 2011
Anti reactant 2 dft opt calculation summary.jpeg
(
file
)
9 KB
1
14:02, 13 February 2011
Anti reactant 2 dft opt.jpeg
(
file
)
26 KB
1
13:38, 13 February 2011
Anti 2 reactant fully optimised.mol
(
file
)
2 KB
3
13:29, 13 February 2011
Anti reactant 2 calculation summary.jpeg
(
file
)
8 KB
1
13:29, 13 February 2011
Anti reactant 2.jpeg
(
file
)
33 KB
1
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_H-C-H_bond_angles.jpeg)
_C-C-C_bond_angles.jpeg)
_C-H_bond_lengths.jpeg)
_C-C_bond_lengths.jpeg)
_C-C_bond_lengths.jpeg)
_H-C-H_bond_angles.jpeg)
_C-C-C_bond_angles.jpeg)
_C-H_bond_lengths.jpeg)
