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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 | -138.6934651 | -139.0133382 | 0.3198731 | 0.0000000 | 139.0133382 | ||||||
cm-1 | 5729.1 | 5278.8 | 450.3 | ||||||||
eV | -3774.041 | 0.710 | -3773.331 | -3782.745 | 0.654 | -3782.091 | 8.704 | 0.056 | 8.760 | 0.000 | 3782.745 |