Uploads by Eo308
This special page shows all uploaded files.
| Date | Name | Thumbnail | Size | Description | Versions |
|---|---|---|---|---|---|
| 09:27, 15 December 2010 | Total energy and RMS for IRC method 1.png (file) |  |
27 KB | 1 | |
| 09:27, 15 December 2010 | Chair IRC summary.png (file) |  |
7 KB | 1 | |
| 09:26, 15 December 2010 | Total energy and RMS for IRC method 4.png (file) |  |
26 KB | 1 | |
| 16:11, 14 December 2010 | Transition state optimisation 2.png (file) |  |
9 KB | 1 | |
| 16:11, 14 December 2010 | DATS tsberny opt.mol (file) |  |
2 KB | 1 | |
| 16:06, 14 December 2010 | DATS minimum opt.mol (file) | |
2 KB | 1 | |
| 16:01, 14 December 2010 | DATS 2BL BONDDERIV.LOG (file) | |
231 KB | 1 | |
| 15:49, 14 December 2010 | Transition state optimisation 1.png (file) |  |
11 KB | 1 | |
| 15:45, 14 December 2010 | DATS 2BL OPT TO MIN.LOG (file) | |
458 KB | 1 | |
| 15:42, 14 December 2010 | Initial TS cisbut+ethylene.png (file) |  |
22 KB | 2 | |
| 10:37, 14 December 2010 | Cis cutadiene LUMO view 1.png (file) |  |
180 KB | 1 | |
| 10:36, 14 December 2010 | Cis butadiene HOMO view 1.png (file) |  |
171 KB | 1 | |
| 10:32, 14 December 2010 | Cisbut opt.mol (file) | |
1,014 bytes | 1 | |
| 10:30, 14 December 2010 | Cis-butadiene opt summary.png (file) |  |
7 KB | 1 | |
| 10:27, 14 December 2010 | CIS BUTADIENE NEW OPTIMISATION.LOG (file) | |
85 KB | 1 | |
| 10:00, 14 December 2010 | Chair accurate energies.png (file) |  |
12 KB | 1 | |
| 09:52, 14 December 2010 | CHAIR ACCOPT.LOG (file) | |
130 KB | 1 | |
| 09:39, 14 December 2010 | Chair accurate.mol (file) | |
2 KB | 1 | |
| 09:38, 14 December 2010 | Chair accurate opt+freq summary.png (file) |  |
7 KB | 1 | |
| 15:40, 13 December 2010 | Bondderiv structure.mol (file) | |
2 KB | 1 | |
| 15:37, 13 December 2010 | Bondderiv summary.png (file) |  |
7 KB | 1 | |
| 15:25, 13 December 2010 | CHAIR TS FROZEN COORD BONDDERIV PARTG.LOG (file) | |
298 KB | 1 | |
| 14:09, 13 December 2010 | Anti2 HF freq.txt (file) |  |
149 KB | 1 | |
| 13:27, 13 December 2010 | Thermochemistry output energy.png (file) |  |
8 KB | 1 | |
| 13:21, 13 December 2010 | Boat accurate freq.txt (file) | |
91 KB | 1 | |
| 12:57, 13 December 2010 | Accurate boat.mol (file) | |
2 KB | 1 | |
| 12:54, 13 December 2010 | Boat accurate opt.png (file) |  |
7 KB | 1 | |
| 12:52, 13 December 2010 | Boat accurate opt.out (file) | |
187 KB | 1 | |
| 11:30, 13 December 2010 | Boat TS vibration view 2.png (file) |  |
39 KB | 2 | |
| 11:30, 13 December 2010 | Boat TS vibration.png (file) |  |
39 KB | 2 | |
| 11:18, 13 December 2010 | Boat TS low freqs.png (file) |  |
2 KB | 1 | |
| 11:12, 13 December 2010 | Modified boat opt+freq.png (file) |  |
7 KB | 1 | |
| 11:09, 13 December 2010 | BOAT MODIFIED.LOG (file) | |
788 KB | 1 | |
| 10:52, 13 December 2010 | Modified boat TS structure.png (file) |  |
39 KB | 2 | |
| 10:50, 13 December 2010 | Modified boat TS optimised.png (file) |  |
6 KB | 1 | |
| 10:20, 13 December 2010 | BOAT MODIFIED OPT.LOG (file) | |
1.05 MB | 1 | |
| 10:12, 13 December 2010 | Wrong boat ts.png (file) |  |
34 KB | 1 | |
| 10:06, 13 December 2010 | BOAT OPT.LOG (file) | |
940 KB | 2 | |
| 10:02, 13 December 2010 | Unmodified reactant product orientation.png (file) |  |
57 KB | 3 | |
| 09:47, 13 December 2010 | Reactant product orientation.png (file) |  |
48 KB | 1 | |
| 23:50, 11 December 2010 | Sum of energies.png (file) |  |
12 KB | 1 | |
| 23:42, 11 December 2010 | IR spectrum of anti2.png (file) |  |
28 KB | 2 | |
| 23:37, 11 December 2010 | Partglowmodes.png (file) |  |
6 KB | 3 | |
| 23:30, 11 December 2010 | React ci anti2 reopt summary.png (file) |  |
9 KB | 5 | |
| 23:25, 11 December 2010 | Partglowfreq.png (file) |  |
3 KB | 2 | |
| 22:49, 11 December 2010 | Anti2 reopt.mol (file) | |
2 KB | 2 | |
| 22:41, 11 December 2010 | Anti2 initialopt.mol (file) | |
2 KB | 1 | |
| 18:17, 11 December 2010 | Gauche4 sterics.png (file) |  |
17 KB | 2 | |
| 18:12, 11 December 2010 | Gauche table.png (file) |  |
35 KB | 1 | |
| 17:04, 11 December 2010 | Cope rearrangement vibration view 2.png (file) |  |
44 KB | 1 |
