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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 | -957.5713674 | -957.8602915 | 0.2889240 | 0.0000000 | 957.8602915 | ||||||
cm-1 | 3790.1 | 3436.4 | 353.7 | ||||||||
eV | -26056.842 | 0.470 | -26056.372 | -26064.704 | 0.426 | -26064.278 | 7.862 | 0.044 | 7.906 | 0.000 | 26064.704 |