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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 | -138.6836779 | -139.0302500 | 0.3465721 | 0.0000000 | 139.0302500 | ||||||
cm-1 | 5912.8 | 5343.1 | 569.6 | ||||||||
eV | -3773.775 | 0.733 | -3773.042 | -3783.206 | 0.662 | -3782.543 | 9.431 | 0.071 | 9.501 | 0.000 | 3783.206 |