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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 | -795.9024140 | -796.2602638 | 0.3578499 | 0.0000000 | 796.2602638 | ||||||
| cm-1 | 400.9 | 345.4 | 55.4 | ||||||||
| eV | -21657.606 | 0.050 | -21657.556 | -21667.344 | 0.043 | -21667.301 | 9.738 | 0.007 | 9.744 | 0.000 | 21667.344 |