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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 | -211.5696618 | -211.9209214 | 0.3512596 | 0.0000000 | 211.9209214 | ||||||
| cm-1 | 2198.6 | 1660.8 | 537.9 | ||||||||
| eV | -5757.103 | 0.273 | -5756.831 | -5766.662 | 0.206 | -5766.456 | 9.558 | 0.067 | 9.625 | 0.000 | 5766.662 |