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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 | -2148.0005615 | -2148.4312127 | 0.4306511 | 0.0000000 | 2148.4312127 | ||||||
| cm-1 | 385.1 | 431.6 | -46.5 | ||||||||
| eV | -58450.068 | 0.048 | -58450.020 | -58461.786 | 0.054 | -58461.733 | 11.719 | -0.006 | 11.713 | 0.000 | 58461.786 |