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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 | -95.4753622 | -95.7932110 | 0.3178488 | 0.0000000 | 95.7932110 | ||||||
cm-1 | 13045.2 | 13633.5 | -588.3 | ||||||||
eV | -2598.017 | 1.617 | -2596.399 | -2606.666 | 1.690 | -2604.976 | 8.649 | -0.073 | 8.576 | 0.000 | 2606.666 |