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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 | -957.4705555 | -957.7583563 | 0.2878009 | 0.0000000 | 957.7583563 | ||||||
cm-1 | 3757.3 | 3404.4 | 353.0 | ||||||||
eV | -26054.099 | 0.466 | -26053.633 | -26061.930 | 0.422 | -26061.508 | 7.831 | 0.044 | 7.875 | 0.000 | 26061.930 |