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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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| You are here: Home > Ions > Energy > Calculated Ionization Energy OR Calculated > Energy > Ion > Calculated Ionization Energy | |
| Cation | Neutral | Difference | Vertical | Difference | |||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| Units | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total | Electronic Energy | Total |
| Hartrees | -37.9985766 | -38.3751783 | 0.3766017 | 0.0000000 | 38.3751783 | ||||||
| cm-1 | 1399.2 | 1372.7 | 26.5 | ||||||||
| eV | -1033.994 | 0.173 | -1033.820 | -1044.242 | 0.170 | -1044.072 | 10.248 | 0.003 | 10.251 | 0.000 | 1044.242 |