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Date
Name
Thumbnail
Size
Description
Versions
15:46, 7 December 2012
Chair conformer thermochemical.png
(
file
)
18 KB
1
15:46, 7 December 2012
Boat conformer thermochemical.png
(
file
)
18 KB
1
03:30, 7 December 2012
TS guess structure.PNG
(
file
)
28 KB
1
23:58, 6 December 2012
Endo LUMO TS Huijun.PNG
(
file
)
62 KB
1
23:58, 6 December 2012
Endo energy level TS Huijun.PNG
(
file
)
8 KB
1
23:58, 6 December 2012
Endo HOMO TS Huijun.PNG
(
file
)
57 KB
1
23:56, 6 December 2012
LUMO exo MO Huijun.PNG
(
file
)
70 KB
1
23:56, 6 December 2012
HOMO exo MO Huijun.PNG
(
file
)
72 KB
1
23:56, 6 December 2012
Energy level Exo Huijun.PNG
(
file
)
8 KB
1
20:28, 6 December 2012
6-31G opt vibration HuiJun.gif
(
file
)
1.01 MB
1
20:10, 6 December 2012
BOAT TS QST2 2ND OPT 3-21G.LOG
(
file
)
604 KB
1
20:05, 6 December 2012
ENDO GUESS TS AM1 3-21G OPT FROZEN 2ND.LOG
(
file
)
978 KB
1
20:04, 6 December 2012
Endo vibration Huijun Liu.gif
(
file
)
826 KB
1
19:42, 6 December 2012
Vibration Exo TS HuiJun.gif
(
file
)
867 KB
1
19:38, 6 December 2012
EXO GUESS TS AM1 3-21G OPT FROZEN 2ND.LOG
(
file
)
532 KB
1
17:27, 6 December 2012
TS 1sr opt LUMO.PNG
(
file
)
154 KB
1
17:27, 6 December 2012
TS 1sr opt energy levels.PNG
(
file
)
10 KB
1
17:27, 6 December 2012
TS 1sr opt HOMO.PNG
(
file
)
157 KB
1
17:15, 6 December 2012
1st opt TS vibration animation.gif
(
file
)
897 KB
1
17:08, 6 December 2012
TS GUESS AM1 1ST OPT FREQ.LOG
(
file
)
692 KB
1
16:24, 6 December 2012
6-31G opt TS.gif
(
file
)
927 KB
1
16:14, 6 December 2012
TS CHAIR OPT FREQ 6-31G 3.LOG
(
file
)
232 KB
1
15:40, 6 December 2012
IRC 50 points improved summary.PNG
(
file
)
37 KB
1
15:40, 6 December 2012
IRC 50 points improved.PNG
(
file
)
28 KB
1
15:40, 6 December 2012
CHAIR TS IRC CALC IMPROVEMENT 1ST METHOD.LOG
(
file
)
138 KB
1
15:25, 6 December 2012
IRC 50 points last iteratation summary.PNG
(
file
)
24 KB
1
15:25, 6 December 2012
IRC 50 points last iteratation.PNG
(
file
)
14 KB
1
15:19, 6 December 2012
IRC 50 points movie.gif
(
file
)
205 KB
1
15:19, 6 December 2012
IRC 50 points first iteratation summary.PNG
(
file
)
35 KB
1
15:19, 6 December 2012
IRC 50 points first iteratation.PNG
(
file
)
15 KB
1
15:14, 6 December 2012
CHAIR TS IRC CALC 50 POINTS.LOG
(
file
)
462 KB
1
19:14, 5 December 2012
Full MO of butadiene.PNG
(
file
)
68 KB
1
18:42, 5 December 2012
Butadiene am1 opt.chk
(
file
)
1.2 MB
1
17:44, 5 December 2012
CHAIR TS FROZEN COORDINATE TS OPT 2.LOG
(
file
)
436 KB
1
17:43, 5 December 2012
ALLYL FRAGMENT TS GUESS CHAIR OPT 3-21G.LOG
(
file
)
490 KB
1
17:31, 5 December 2012
Hexadiene anti react 2 Freq 6-31G(d).chk
(
file
)
1.36 MB
1
17:29, 5 December 2012
HEXADIENE ANTI REACT 2 OPT 6-31G(D).LOG
(
file
)
140 KB
1
17:29, 5 December 2012
HEXADIENE ANTI REACT 2 OPT.LOG
(
file
)
153 KB
1
17:26, 5 December 2012
HEXADIENE GAUCHE REACT 4 OPT.LOG
(
file
)
186 KB
1
17:25, 5 December 2012
HEXADIENE GAUCHE REACT 1ST OPT.LOG
(
file
)
318 KB
1
17:24, 5 December 2012
HEXADIENE ANTI REACT 1ST OPT.LOG
(
file
)
186 KB
1
17:44, 4 December 2012
QST2 2nd opt boat TS.gif
(
file
)
1.06 MB
1
16:25, 4 December 2012
3-21G opt chair TS Frozen 3-21G.gif
(
file
)
570 KB
1
15:35, 4 December 2012
3-21G opt chair TS imaginary vibrational animation.gif
(
file
)
468 KB
1
14:38, 27 November 2012
IR spect 1,5 hexadiene anti 2 conformer 6-31G.PNG
(
file
)
92 KB
1
15:56, 24 November 2012
Screen shot 2012-11-24 at 15.55.09.png
(
file
)
8 KB
1
15:56, 24 November 2012
Screen shot 2012-11-24 at 15.55.37.png
(
file
)
9 KB
1
15:56, 24 November 2012
Screen shot 2012-11-24 at 15.55.21.png
(
file
)
8 KB
1
15:56, 24 November 2012
Screen shot 2012-11-24 at 15.55.53.png
(
file
)
8 KB
1
15:48, 24 November 2012
Screen shot 2012-11-24 at 15.45.53.png
(
file
)
54 KB
1
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