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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 | -129.9449318 | -130.3199761 | 0.3750443 | 0.0000000 | 130.3199761 | ||||||
cm-1 | 4188.7 | 2903.1 | 1285.6 | ||||||||
eV | -3535.981 | 0.519 | -3535.462 | -3546.187 | 0.360 | -3545.827 | 10.205 | 0.159 | 10.365 | 0.000 | 3546.187 |