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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 | -957.4491382 | -957.7392339 | 0.2900957 | 0.0000000 | 957.7392339 | ||||||
cm-1 | 3772.8 | 3418.5 | 354.3 | ||||||||
eV | -26053.516 | 0.468 | -26053.048 | -26061.410 | 0.424 | -26060.986 | 7.894 | 0.044 | 7.938 | 0.000 | 26061.410 |