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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 | -958.7031670 | -959.0085988 | 0.3054318 | 0.0000000 | 959.0085988 | ||||||
cm-1 | 3699.2 | 3307.4 | 391.8 | ||||||||
eV | -26087.640 | 0.459 | -26087.181 | -26095.951 | 0.410 | -26095.541 | 8.311 | 0.049 | 8.360 | 0.000 | 26095.951 |