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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 | -75.2754968 | -75.7104773 | 0.4349805 | 0.0000000 | 75.7104773 | ||||||
cm-1 | 676.8 | 903.6 | -226.8 | ||||||||
eV | -2048.350 | 0.084 | -2048.267 | -2060.187 | 0.112 | -2060.075 | 11.836 | -0.028 | 11.808 | 0.000 | 2060.187 |