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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 | -138.8035745 | -139.1354298 | 0.3318553 | 0.0000000 | 139.1354298 | ||||||
cm-1 | 5899.1 | 5392.6 | 506.5 | ||||||||
eV | -3777.037 | 0.731 | -3776.306 | -3786.068 | 0.669 | -3785.399 | 9.030 | 0.063 | 9.093 | 0.000 | 3786.068 |