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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 | -211.4723761 | -211.9073274 | 0.4349514 | 0.0000000 | 211.9073274 | ||||||
| cm-1 | 4170.5 | 4407.9 | -237.4 | ||||||||
| eV | -5754.456 | 0.517 | -5753.939 | -5766.292 | 0.547 | -5765.745 | 11.836 | -0.029 | 11.806 | 0.000 | 5766.292 |