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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 | -78.2219762 | -78.5912658 | 0.3692897 | 0.0000000 | 78.5912658 | ||||||
| cm-1 | 10119.5 | 10803.1 | -683.6 | ||||||||
| eV | -2128.528 | 1.255 | -2127.274 | -2138.577 | 1.339 | -2137.238 | 10.049 | -0.085 | 9.964 | 0.000 | 2138.577 |
| Hartrees | -78.2227689 | -78.5912658 | 0.3684969 | 0.0000000 | 78.5912658 | ||||||
| cm-1 | 10390.5 | 10803.1 | -412.6 | ||||||||
| eV | -2128.550 | 1.288 | -2127.262 | -2138.577 | 1.339 | -2137.238 | 10.027 | -0.051 | 9.976 | 0.000 | 2138.577 |