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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 | -79.4162770 | -79.8352016 | 0.4189246 | 0.0000000 | 79.8352016 | ||||||
| cm-1 | 13489.3 | 15880.0 | -2390.7 | ||||||||
| eV | -2161.027 | 1.672 | -2159.354 | -2172.426 | 1.969 | -2170.457 | 11.400 | -0.296 | 11.103 | 0.000 | 2172.426 |
| Hartrees | -79.4162770 | -79.8307142 | 0.4144372 | 0.0000000 | 79.8307142 | ||||||
| cm-1 | 13489.3 | 15647.0 | -2157.7 | ||||||||
| eV | -2161.027 | 1.672 | -2159.354 | -2172.304 | 1.940 | -2170.364 | 11.277 | -0.268 | 11.010 | 0.000 | 2172.304 |