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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 | -405.2379228 | -405.5229546 | 0.2850318 | 0.0000000 | 405.5229546 | ||||||
cm-1 | 157.4 | 272.3 | -114.9 | ||||||||
eV | -11027.085 | 0.020 | -11027.065 | -11034.841 | 0.034 | -11034.807 | 7.756 | -0.014 | 7.742 | 0.000 | 11034.841 |