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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 | -957.4453315 | -957.7334696 | 0.2881381 | 0.0000000 | 957.7334696 | ||||||
cm-1 | 3762.0 | 3412.2 | 349.8 | ||||||||
eV | -26053.412 | 0.466 | -26052.946 | -26061.253 | 0.423 | -26060.830 | 7.841 | 0.043 | 7.884 | 0.000 | 26061.253 |