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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 | -138.6968747 | -139.0375250 | 0.3406503 | 0.0000000 | 139.0375250 | ||||||
cm-1 | 5670.6 | 5170.9 | 499.7 | ||||||||
eV | -3774.134 | 0.703 | -3773.431 | -3783.403 | 0.641 | -3782.762 | 9.270 | 0.062 | 9.332 | 0.000 | 3783.403 |