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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 | -138.6887242 | -139.0164868 | 0.3277626 | 0.0000000 | 139.0164868 | ||||||
cm-1 | 5713.4 | 5234.2 | 479.2 | ||||||||
eV | -3773.912 | 0.708 | -3773.204 | -3782.831 | 0.649 | -3782.182 | 8.919 | 0.059 | 8.978 | 0.000 | 3782.831 |