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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 | -77.4848513 | -77.7927348 | 0.3078834 | 0.0000000 | 77.7927348 | ||||||
cm-1 | 7290.8 | 7715.1 | -424.2 | ||||||||
eV | -2108.470 | 0.904 | -2107.566 | -2116.848 | 0.957 | -2115.891 | 8.378 | -0.053 | 8.325 | 0.000 | 2116.848 |