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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 | -5143.0462721 | -5143.4163779 | 0.3701059 | 0.0000000 | 5143.4163779 | ||||||
cm-1 | 170.6 | 153.5 | 17.1 | ||||||||
eV | -139949.406 | 0.021 | -139949.385 | -139959.477 | 0.019 | -139959.458 | 10.071 | 0.002 | 10.073 | 0.000 | 139959.477 |