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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 | -15.3738677 | -15.7929427 | 0.4190750 | 0.0000000 | 15.7929427 | ||||||
cm-1 | 1787.9 | 2763.2 | -975.3 | ||||||||
eV | -418.344 | 0.222 | -418.123 | -429.748 | 0.343 | -429.405 | 11.404 | -0.121 | 11.283 | 0.000 | 429.748 |