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Date Name Thumbnail Size Description Versions
02:25, 28 October 2013 TS BERNY IMAGINARY FREQUENCY DFT B3LYP.gif (file) 278 KB   1
02:24, 28 October 2013 IR spectrum DFT B3LYP TS.svg (file) 28 KB   1
01:47, 28 October 2013 TS HF 3-21g to DFT B3LYP.mol (file) 2 KB   1
00:40, 28 October 2013 Optimising butadiene AM1 to hf 321g ro DFT B3LYP 631Gd.mol (file) 1,008 bytes   1
14:41, 25 October 2013 UNFROZEN COORD VIBRATION LOWEST POSSIBLE FREQUENCIES.gif (file) 522 KB   1
14:38, 25 October 2013 USE THIS ONE OPT unFROZEN AM1.mol (file) 2 KB   1
14:36, 25 October 2013 SPECTRUM UNFROZEN COORDS AM1.svg (file) 26 KB   1
14:32, 25 October 2013 UNFROZEN COORD VIBRATION REACTION.gif (file) 526 KB   1
14:08, 25 October 2013 TS unFROZEN COORDAM1 MIN..txt (file) 418 bytes   1
13:47, 25 October 2013 OPT MIN FROZEN AM1.mol (file) 2 KB   2
13:42, 25 October 2013 SPECTRUM FROZEN COORDS AM1.svg (file) 26 KB   1
13:32, 25 October 2013 FROZEN COORD AM1 MIN.gif (file) 528 KB   2
13:07, 25 October 2013 TS AM1 Opt noeigen with VdW + freq frozen coordinate.mol (file) 2 KB   1
12:57, 25 October 2013 TS 918.42 optimised to AM1 frozen coorberny vibration.gif (file) 491 KB   1
12:55, 25 October 2013 IR spectrum AM1 TS frozen coord.svg (file) 28 KB   1
12:31, 25 October 2013 IR spectrum AM1 TS.svg (file) 26 KB   1
12:29, 25 October 2013 TS9berny vibration.gif (file) 530 KB   1
12:02, 25 October 2013 TS AM1 Opt noeigen cS POINT GROUP.mol (file) 2 KB   1
12:01, 25 October 2013 TS AM1 Opt noeigen with VdW.mol (file) 2 KB   1
11:58, 25 October 2013 TS AM1 Opt noeigen with VdW.gjf (file) 1 KB   1
11:49, 25 October 2013 TS AM1 Opt noeigen.mol (file) 2 KB   1
10:54, 25 October 2013 AM1 symmetrised LUMO MO MESH.gif (file) 969 KB   1
10:50, 25 October 2013 AM1 symmetrised LUMO MO.gif (file) 385 KB   1
10:47, 25 October 2013 AM1 symmetrised HOMO MO.gif (file) 447 KB   1
10:42, 25 October 2013 HOMO AM1 symmetrised to C2V BETTER ANGLE.svg (file) 21 KB   1
16:48, 24 October 2013 NEVER WITH DIPOLE MOMENT B-DFT-B3LYP.mol (file) 2 KB   1
13:35, 24 October 2013 PART B OPTIMISATION HF 3-21G TO DFT B3LYP 6-31G.mol (file) 2 KB   1
13:19, 24 October 2013 Point 22 IRC.mol (file) 2 KB   1
13:18, 24 October 2013 IRC calculation once yes USE THIS ONE.svg (file) 20 KB   1
12:46, 24 October 2013 PART B OPTIMISATION AGAIN AGAIN IRC plus optimisation.mol (file) 2 KB   1
04:15, 23 October 2013 Chair optimisation IRC POINT 51.mol (file) 2 KB   1
04:11, 23 October 2013 2 PART F IRC PLOT WITH OPTIMISING CHAIR 2 EXPORTED DATA.svg (file) 21 KB   1
04:01, 23 October 2013 MINIMUM ENERGY CONFORMER IRC POINT 22 MOL.mol (file) 2 KB   1
03:58, 23 October 2013 MINIMUM ENERGY CONFORMER IRC POINT 44 MOL.mol (file) 2 KB   1
02:47, 23 October 2013 PART F MINIMUM ENERGY CONFORMER IRC PLOT.svg (file) 19 KB   1
02:43, 23 October 2013 MINIMUM ENERGY CONFORMER IRC POINT 1 MOL.mol (file) 1 KB   1
20:25, 22 October 2013 Hartree fock with checked bond lengths.mol (file) 820 bytes   1
18:24, 22 October 2013 D trial 3 AGAIN TO SEE ENERGY ETC.mol (file) 2 KB   1
18:02, 22 October 2013 Changed angles of 2 part e TS optimisation GST2 Never.mol (file) 2 KB   1
18:00, 22 October 2013 Drawing boat structure 2ND TIME.PNG (file) 19 KB   1
17:57, 22 October 2013 Boat structure with surfaces.PNG (file) 209 KB   1
17:54, 22 October 2013 -839 vibration of boat transition structure.gif (file) 423 KB   1
17:20, 22 October 2013 2 part e TS optimisation GST2 Never.mol (file) 2 KB   1
17:18, 22 October 2013 Optimisation 6 with frozen bonds.gjf (file) 1 KB   1
17:17, 22 October 2013 Drawing boat structure.PNG (file) 19 KB   1
13:16, 22 October 2013 -817 frequency rotation.gif (file) 484 KB   1
16:57, 21 October 2013 IR spectrum part g.JPG (file) 89 KB   1
16:33, 21 October 2013 Antiperiplanar C2 symmetry hexa-1,5-diene Ci symmetry.mol (file) 2 KB   3
16:29, 21 October 2013 321g hf.mol (file) 2 KB   1
14:35, 21 October 2013 Antiperiplanar C2 symmetry hexa-1,5-diene.mol (file) 2 KB Antiperiplanar C2 symmetry of 1,5-hexadiene 1
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