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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 | -831.1019862 | -831.4883856 | 0.3863994 | 0.0000000 | 831.4883856 | ||||||
cm-1 | 182.8 | 161.1 | 21.7 | ||||||||
eV | -22615.435 | 0.023 | -22615.413 | -22625.950 | 0.020 | -22625.930 | 10.514 | 0.003 | 10.517 | 0.000 | 22625.950 |