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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 | -138.6710949 | -138.9909495 | 0.3198546 | 0.0000000 | 138.9909495 | ||||||
cm-1 | 5738.0 | 5253.7 | 484.3 | ||||||||
eV | -3773.432 | 0.711 | -3772.721 | -3782.136 | 0.651 | -3781.485 | 8.704 | 0.060 | 8.764 | 0.000 | 3782.136 |