Uploads by Aab1817
This special page shows all uploaded files.
| Date | Name | Thumbnail | Size | Description | Versions |
|---|---|---|---|---|---|
| 10:32, 19 March 2018 | NH3OPTIMISATION2 01346889.LOG (file) |  |
228 KB | NH3 optimisation data | 1 |
| 10:12, 22 March 2018 | H2OPTIMISATION1 01346889.LOG (file) | |
95 KB | h2 | 1 |
| 10:13, 22 March 2018 | N2OPTIMISATION1 01346889.LOG (file) | |
196 KB | 1 | |
| 10:25, 22 March 2018 | NH3displayscreenshot01346889.png (file) |  |
39 KB | vibrations | 1 |
| 10:38, 22 March 2018 | CH4displayscreenshot01346889.png (file) |  |
32 KB | ch4 display vib | 1 |
| 11:41, 22 March 2018 | Diagram01346889.png (file) |  |
501 KB | 1 | |
| 10:58, 23 March 2018 | CH4OPTIMISATION1 01346889.LOG (file) | |
242 KB | log ch4 | 1 |
| 11:08, 23 March 2018 | 1orbch4 01346889.jpg (file) |  |
77 KB | orb1 | 1 |
| 11:08, 23 March 2018 | 2orbch4 01346889.png (file) |  |
77 KB | orb 2 | 1 |
| 11:11, 23 March 2018 | 3orbch4 01346889.png (file) |  |
90 KB | orb3 | 1 |
| 11:11, 23 March 2018 | 6orbch4 01346889.png (file) |  |
129 KB | orb 4 | 1 |
| 11:12, 23 March 2018 | 7orbch4 01346889.png (file) |  |
140 KB | orb 5 | 1 |
| 14:24, 10 May 2019 | 01346889 TS1c.png (file) |  |
118 KB | TS determination using the contour plot of the reaction. Here plotted using the position of the TS. | 1 |
| 14:24, 10 May 2019 | 01346889 TS1d.png (file) |  |
13 KB | 1 | |
| 14:40, 10 May 2019 | 01346889 dyn.png (file) |  |
125 KB | 1 | |
| 14:40, 10 May 2019 | 01346889 mep.png (file) |  |
120 KB | 1 | |
| 14:57, 10 May 2019 | 01346889 table1.png (file) |  |
123 KB | 1 | |
| 14:57, 10 May 2019 | 01346889 table2.png (file) |  |
122 KB | 1 | |
| 14:57, 10 May 2019 | 01346889 table3.png (file) |  |
123 KB | 1 | |
| 14:57, 10 May 2019 | 01346889 table4.png (file) |  |
130 KB | 1 | |
| 14:57, 10 May 2019 | 01346889 table5.png (file) |  |
130 KB | 1 | |
| 15:17, 10 May 2019 | 01346889 TS ex2 1st cont.png (file) |  |
124 KB | 1 | |
| 15:17, 10 May 2019 | 01346889 TS ex2 1stR dist.png (file) |  |
21 KB | 1 | |
| 15:20, 10 May 2019 | 10346889 energetics.png (file) |  |
128 KB | 3 | |
| 15:31, 10 May 2019 | 01346889 mvst.png (file) |  |
63 KB | 1 | |
| 15:40, 10 May 2019 | 01346889 evst.png (file) |  |
56 KB | 1 | |
| 16:23, 10 May 2019 | 01346889 pol.png (file) |  |
32 KB | 1 | |
| 16:23, 10 May 2019 | 01346889 pol1.png (file) |  |
129 KB | 1 | |
| 16:41, 10 May 2019 | 01346889 Act en 1.png (file) |  |
17 KB | 1 | |
| 16:41, 10 May 2019 | 01346889 Act en 2.png (file) |  |
20 KB | 1 | |
| 15:10, 14 May 2019 | Aab1817 bh3 ir.png (file) |  |
761 KB | Computed IR spectrum for the frequency analysis of BH3 | 1 |
| 15:35, 14 May 2019 | Aab1817 freq bh3 summary.PNG (file) |  |
10 KB | 2 | |
| 11:28, 16 May 2019 | Aab1817 BH3 OPT.LOG (file) | |
69 KB | log file of the first optimisation of the BH3 molecule | 1 |
| 11:37, 16 May 2019 | Aab1817 BH3 IMP SET.LOG (file) | |
31 KB | Log file for the optimisation for BH3 ran with an improved basis set. | 1 |
| 11:39, 16 May 2019 | Aab1817 opt bh3 summary.PNG (file) |  |
11 KB | Summary of the second optimised version of the BH3 molecule. | 3 |
| 11:43, 16 May 2019 | Aab1817 imp bh3 summary.PNG (file) |  |
11 KB | Summary table for the second optimisation for BH3 using an improved basis set. | 1 |
| 11:47, 16 May 2019 | Aab1817 BH3 FREQ.LOG (file) | |
73 KB | Log file of the molecule used for frequency analysis | 2 |
| 13:38, 16 May 2019 | Aab1817 mo bh3.png (file) |  |
95 KB | MO diagram for BH3 including pictures of the computed MOs | 1 |
| 14:14, 16 May 2019 | Aab1817 nh3 opt summary.PNG (file) |  |
11 KB | Summary table for the optimised NH3 molecule | 1 |
| 14:40, 16 May 2019 | Aab1817 add summary.PNG (file) |  |
12 KB | Updated adduct summary with correct symmetry | 2 |
| 15:01, 16 May 2019 | AAB1817 NH3 OPT.LOG (file) | |
141 KB | Log file of the optimised NH3 molecule | 1 |
| 15:06, 16 May 2019 | AAB1817 ADD FREQ C3V.LOG (file) | |
358 KB | Log file of the ammonia borane adduct | 1 |
| 15:48, 16 May 2019 | AAB1817 NI3 FREQ5.LOG (file) | |
113 KB | Log file of the final optimised NI3 molecule used for symmetry analysis | 1 |
| 15:51, 16 May 2019 | Aab1817 ni3 freq summary.PNG (file) |  |
11 KB | Summary table for the optimised NI3 molecule | 1 |
| 13:08, 17 May 2019 | Aab1817 ncat summary.PNG (file) |  |
12 KB | Summary table for th4e N cation studied | 1 |
| 15:22, 17 May 2019 | AAB1817 NCAT FREQ.LOG (file) | |
2 MB | Log file of the optimised N(CH3)4+ cation and its frequency analysis | 1 |
| 15:33, 17 May 2019 | AAB1817 PCAT FREQ.LOG (file) | |
2.11 MB | Log file of the optimised P(CH3)4+ cation used for frequency analysis | 1 |
| 15:34, 17 May 2019 | Aab1817 pcat summary.PNG (file) |  |
12 KB | Summary table of the optimised P(CH3)4+ cation | 1 |
| 15:41, 17 May 2019 | Aab1817 charge method.PNG (file) |  |
10 KB | Parameters used to label the charges on the cations | 1 |
| 15:45, 17 May 2019 | Aab1817 ncat charge.PNG (file) |  |
81 KB | Charge distribution in the N(CH3)4+ cation | 1 |
