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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 | -38.5661932 | -38.9214968 | 0.3553036 | -38.5651872 | 0.3563096 | ||||||
| cm-1 | 3516.8 | 3633.9 | -117.1 | ||||||||
| eV | -1049.439 | 0.436 | -1049.003 | -1059.108 | 0.451 | -1058.657 | 9.668 | -0.015 | 9.654 | -1049.412 | 9.696 |
| Hartrees | -38.5661932 | -38.9214968 | 0.3553036 | -38.5594990 | 0.3619977 | ||||||
| cm-1 | 3516.8 | 3633.9 | -117.1 | ||||||||
| eV | -1049.439 | 0.436 | -1049.003 | -1059.108 | 0.451 | -1058.657 | 9.668 | -0.015 | 9.654 | -1049.257 | 9.850 |