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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 | -16.1490965 | -16.3612128 | 0.2121163 | 0.0000000 | 16.3612128 | ||||||
| cm-1 | 5919.3 | 5873.7 | 45.5 | ||||||||
| eV | -439.439 | 0.734 | -438.705 | -445.211 | 0.728 | -444.483 | 5.772 | 0.006 | 5.778 | 0.000 | 445.211 |