The Kekulé vibration as a function of ring size looked at in a different way.
DOI: 10.14469/hpc/6139 Metadata
Created: 2019-09-20 09:10
Last modified: 2019-09-27 14:26
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 calculations. All systems have D2 symmetry. Imaginary frequencies are indicated as -ve.
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/177 | Computation data for Henry Rzepa's blog |
Members
| DOI | Description |
|---|---|
| 10.14469/hpc/6131 | C18F18 wB97XD (6 trans) -2482.932373 Kekule = -1232 cm-1 |
| 10.14469/hpc/6145 | C10F10 D2(4 trans) b3lyp Kekule= 1279 cm-1 |
| 10.14469/hpc/6157 | C22F22 b3lyp 6-trans kekule =757 cm-1 |
| 10.14469/hpc/6161 | C22F22 4-trans wB97XD kekule = -1309 cm-1 |
| 10.14469/hpc/6134 | C10F10 wB97XD Kekule= +1067 cm-1 |
| 10.14469/hpc/6130 | C18F18 wB97XD (6 trans) -2482.932373 Kekule = -1232 cm-1 |
| 10.14469/hpc/6146 | C14F14 (6 trans) b3lyp - Kekule = 1197 cm-1 |
| 10.14469/hpc/6158 | C22F22 wB97XD 6-trans kekule = -1811 cm-1 |
| 10.14469/hpc/6162 | C22F22 b3lyp 2-trans No kekule mode |
| 10.14469/hpc/6175 | C22F22 wB97XD 2-trans |
| 10.14469/hpc/6135 | C14F14 wB97XD Kekule = +1012 cm-1 |
| 10.14469/hpc/6137 | C18F18 wB97XD (2 trans) -2482.837292 Kekule = -987 cm-1 |
| 10.14469/hpc/6147 | C14F14 (4 trans) b3lyp - Kekule = 1128 cm-1 |
| 10.14469/hpc/6159 | C26F26 8-trans b3lyp kekule = 756 cm-1 |
| 10.14469/hpc/6136 | C18F18 b3lyp (6 trans) Kekule = +933 cm-1 |
| 10.14469/hpc/6138 | C18F18 wB97XD (4 trans) -2482.878041 Kekule = -1091 cm-1 |
| 10.14469/hpc/6148 | C6F6 b3lyp (0 trans) Kekule = 1305 cm-1 |
| 10.14469/hpc/6172 | C26F26 6-trans wB97XD kekule = -2140 cm-1 |
| 10.14469/hpc/6133 | C14F14 b3lyp Kekule = +1235 cm-1 |
| 10.14469/hpc/6140 | C6F6 wB97XD (0 trans) Kekule = 1293 cm-1 |
| 10.14469/hpc/6141 | C10F10 (4 trans) wB97XD - Kekule = 1222 cm-1 |
| 10.14469/hpc/6150 | C18F18 b3lyp (2 trans) Kekule =974 cm-1 |
| 10.14469/hpc/6173 | C26F26 10-trans b3lyp kekule = -437 cm-1 |
| 10.14469/hpc/6142 | C14F14 (6 trans) wB97XD - Kekule = -592 cm-1 |
| 10.14469/hpc/6151 | C18F18 b3lyp (4 trans) Kekule = 914 cm-1 |
| 10.14469/hpc/6132 | C10F10 D2 b3lyp (2-trans) Kekule= +1270 cm-1 |
| 10.14469/hpc/6144 | C14F14 (4 trans) wB97XD - Kekule = -513 cm-1 |
| 10.14469/hpc/6149 | C6F6 b3lyp (0 trans) Kekule = 1305 cm-1 |
| 10.14469/hpc/6160 | C22F22 b3lyp 4-trans kekule = 888 cm-1 |
| 10.14469/hpc/6171 | C26F26 8-trans wB97XD kekule = -2229 cm-1 |