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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
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| Cation | Neutral | Difference | Vertical | Difference | |||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| Units | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total | Electronic Energy | Total |
| Hartrees | -113.6175179 | -114.0514562 | 0.4339384 | 0.0000000 | 114.0514562 | ||||||
| cm-1 | 2925.4 | 1744.1 | 1181.3 | ||||||||
| eV | -3091.690 | 0.363 | -3091.327 | -3103.498 | 0.216 | -3103.282 | 11.808 | 0.146 | 11.955 | 0.000 | 3103.498 |
| Hartrees | -113.6175179 | -114.0514562 | 0.4339384 | 0.0000000 | 114.0514562 | ||||||
| cm-1 | 2925.4 | 1744.1 | 1181.3 | ||||||||
| eV | -3091.690 | 0.363 | -3091.327 | -3103.498 | 0.216 | -3103.282 | 11.808 | 0.146 | 11.955 | 0.000 | 3103.498 |