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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 | -957.4632528 | -957.7503419 | 0.2870891 | 0.0000000 | 957.7503419 | ||||||
cm-1 | 3778.6 | 3423.5 | 355.1 | ||||||||
eV | -26053.900 | 0.468 | -26053.432 | -26061.712 | 0.424 | -26061.288 | 7.812 | 0.044 | 7.856 | 0.000 | 26061.712 |