Uploads by Sdb10
This special page shows all uploaded files.
| Date | Name | Thumbnail | Size | Description | Versions |
|---|---|---|---|---|---|
| 16:31, 25 January 2013 | TLBR3 HPC FREQ.LOG (file) |  |
4 KB | 1 | |
| 13:28, 25 January 2013 | Graphic showing optimisation of BH3 2.jpg (file) |  |
190 KB | 1 | |
| 13:26, 25 January 2013 | BH3 total energy vs bond length graphic.jpg (file) |  |
182 KB | graph | 1 |
| 12:00, 25 January 2013 | Pyridinium orbital no 21.jpg (file) |  |
131 KB | 2 | |
| 11:38, 25 January 2013 | Pyridinium Structure.jpg (file) |  |
246 KB | 1 | |
| 11:38, 25 January 2013 | Borazine structure.jpg (file) |  |
239 KB | 2 | |
| 11:38, 25 January 2013 | Boratabenzene structure.jpg (file) |  |
237 KB | 2 | |
| 11:38, 25 January 2013 | Benzene structure.jpg (file) |  |
247 KB | 2 | |
| 11:27, 25 January 2013 | Borazine orbital 21.jpg (file) |  |
162 KB | 1 | |
| 11:27, 25 January 2013 | Borazine orbital no 16.jpg (file) |  |
187 KB | 1 | |
| 11:27, 25 January 2013 | Borazine 19.jpg (file) |  |
208 KB | 2 | |
| 11:26, 25 January 2013 | Pyridinium orbital no 19.jpg (file) |  |
177 KB | 1 | |
| 11:26, 25 January 2013 | Pyridinium orbital no 16.jpg (file) |  |
171 KB | 1 | |
| 11:26, 25 January 2013 | Boratabenzene orbital no 21.jpg (file) |  |
155 KB | 1 | |
| 11:26, 25 January 2013 | Boratabenzene orbital no 19.jpg (file) |  |
191 KB | 1 | |
| 11:26, 25 January 2013 | Boratabenzene orbital no 16.jpg (file) |  |
173 KB | 1 | |
| 11:26, 25 January 2013 | Benzene orbital no 21.jpg (file) |  |
145 KB | 1 | |
| 11:26, 25 January 2013 | Benzene orbital no 19.jpg (file) |  |
182 KB | 1 | |
| 11:26, 25 January 2013 | Benzene orbital no 16.jpg (file) |  |
168 KB | 1 | |
| 21:52, 24 January 2013 | Pyridinium resonance.png (file) |  |
15 KB | 1 | |
| 20:53, 24 January 2013 | Boratabenzene resonance.png (file) |  |
60 KB | 1 | |
| 19:26, 24 January 2013 | Boratabenzene NBO charge distribution.jpg (file) | Error creating thumbnail: File with dimensions greater than 12.5 MP |
465 KB | 2 | |
| 19:25, 24 January 2013 | Borazine NBO charge distribution.jpg (file) | Error creating thumbnail: File with dimensions greater than 12.5 MP |
431 KB | 3 | |
| 19:24, 24 January 2013 | Pyridinium NBO charge distribution.jpg (file) | Error creating thumbnail: File with dimensions greater than 12.5 MP |
454 KB | 2 | |
| 19:21, 24 January 2013 | Benzene NBO charge distribution.jpg (file) | Error creating thumbnail: File with dimensions greater than 12.5 MP |
460 KB | 8 | |
| 19:16, 24 January 2013 | Benzene charge numbers.jpg (file) | Error creating thumbnail: File with dimensions greater than 12.5 MP |
550 KB | 2 | |
| 19:15, 24 January 2013 | Borazine charge numbers.jpg (file) | Error creating thumbnail: File with dimensions greater than 12.5 MP |
513 KB | 2 | |
| 19:14, 24 January 2013 | Pyridinium charge numbers.jpg (file) | Error creating thumbnail: File with dimensions greater than 12.5 MP |
541 KB | 2 | |
| 19:13, 24 January 2013 | Boratabenzene charge numbers.jpg (file) | Error creating thumbnail: File with dimensions greater than 12.5 MP |
554 KB | 2 | |
| 17:20, 24 January 2013 | Pyridinium structure.jpg (file) | Error creating thumbnail: File with dimensions greater than 12.5 MP |
445 KB | 1 | |
| 19:43, 21 January 2013 | NBO charge distribution C6H6.jpg (file) |  |
160 KB | Image showing the charge distribution of benzene determined by NBO analysis of the .log file produced from the population analysis | 1 |
| 18:06, 20 January 2013 | BH3 Mo diagram final.png (file) |  |
131 KB | Molecular Orbital diagram for BH3 showing orbitals generated from the population analysis, no mixing shown | 2 |
| 15:14, 19 January 2013 | NH3 optimised jmol.mol (file) | |
441 bytes | 1 | |
| 18:16, 18 January 2013 | TlBr3 vibrational spectrum.jpg (file) |  |
213 KB | Vibrational Spectrum of TlBr<sub>3</sub> | 1 |
| 17:54, 18 January 2013 | TlBr3 freq output.mol2 (file) | |
353 bytes | TlBr3 frequency output | 1 |
| 16:17, 18 January 2013 | BH3 predicted IR spectrum.jpg (file) |  |
221 KB | The predicted IR spectrum calculated by Gaussian | 1 |
| 13:41, 18 January 2013 | Vibration 6 BH3 2715.43.gif (file) |  |
456 KB | 1 | |
| 13:41, 18 January 2013 | Vibration 4 BH3 2715.43.gif (file) |  |
451 KB | 1 | |
| 13:41, 18 January 2013 | Vibration 3 BH3 2582.26.gif (file) |  |
457 KB | 1 | |
| 13:41, 18 January 2013 | Vibration 3 BH3 1213.19.gif (file) |  |
471 KB | 1 | |
| 13:41, 18 January 2013 | Vibration 2 BH3 1213.19.gif (file) |  |
474 KB | 1 | |
| 13:27, 18 January 2013 | 1st Vibration of BH3.gif (file) |  |
451 KB | The vibration of BH3 occuring at 1163.00 cm-1 | 1 |
| 17:01, 17 January 2013 | 2 BH3 FREQ REPEAT.LOG (file) | |
26 KB | The frequency calculation was repeated because it was noticed that the first calculation did not converge and the frequencies were slightly lower than expected. When repeated the calculation did converge and the frequencies correlated better with the exp | 1 |
| 13:29, 17 January 2013 | Optimised BBr3 moleule.jpg (file) |  |
48 KB | An image of the HPC optimised BBr3 optimised molecule | 1 |
| 13:19, 17 January 2013 | BBr3 optimisation log file.log (file) | |
49 KB | Output file from the HPC calculated optimisation | 1 |
| 15:07, 16 January 2013 | Optimised TlBr3 molecule.jpg (file) |  |
25 KB | Image showing the optimised TlBr3 molecule | 1 |
| 13:48, 16 January 2013 | Log 69227.log (file) | |
72 KB | Output Log File for TlBr3 optimisation from HPC | 1 |
| 17:12, 15 January 2013 | Corrected 6-31G optimisation.log (file) | |
31 KB | Optimisation was performed with the correct starting structure so better energy calculation was obtained. | 1 |
| 15:52, 15 January 2013 | Sam Brookes BH3 second optimisation 6-31G.log (file) | |
33 KB | Log File Sam Brookes Second BH3 optimisation; 6-31G orbital set | 1 |
| 14:47, 14 January 2013 | Optimised borane molecule.jpg (file) |  |
34 KB | Ball and Stick model of an optimised borane molecule | 1 |
