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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 | -39.4257871 | -39.7762197 | 0.3504326 | 0.0000000 | 39.7762197 | ||||||
cm-1 | 6685.6 | 6291.8 | 393.8 | ||||||||
eV | -1072.830 | 0.829 | -1072.001 | -1082.366 | 0.780 | -1081.586 | 9.536 | 0.049 | 9.585 | 0.000 | 1082.366 |