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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 | -559.3940054 | -559.8528683 | 0.4588629 | 0.0000000 | 559.8528683 | ||||||
cm-1 | 450.5 | 386.3 | 64.2 | ||||||||
eV | -15221.885 | 0.056 | -15221.829 | -15234.371 | 0.048 | -15234.323 | 12.486 | 0.008 | 12.494 | 0.000 | 15234.371 |