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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 | |||||||
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Units | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total | Electronic Energy | Total |
Hartrees | -958.3686206 | -958.6656254 | 0.2970047 | 0.0000000 | 958.6656254 | ||||||
cm-1 | 3913.7 | 3532.7 | 381.0 | ||||||||
eV | -26078.536 | 0.485 | -26078.051 | -26086.618 | 0.438 | -26086.180 | 8.082 | 0.047 | 8.129 | 0.000 | 26086.618 |