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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 | -896.8631329 | -897.2454508 | 0.3823180 | 0.0000000 | 897.2454508 | ||||||
cm-1 | 3642.3 | 3017.9 | 624.4 | ||||||||
eV | -24404.887 | 0.452 | -24404.435 | -24415.290 | 0.374 | -24414.916 | 10.403 | 0.077 | 10.481 | 0.000 | 24415.290 |