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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 | -954.2117430 | -954.5228676 | 0.3111246 | 0.0000000 | 954.5228676 | ||||||
cm-1 | 3722.1 | 3231.7 | 490.5 | ||||||||
eV | -25965.422 | 0.461 | -25964.961 | -25973.888 | 0.401 | -25973.487 | 8.466 | 0.061 | 8.527 | 0.000 | 25973.888 |