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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 | -138.6487451 | -138.9831841 | 0.3344390 | 0.0000000 | 138.9831841 | ||||||
cm-1 | 5696.8 | 5192.0 | 504.8 | ||||||||
eV | -3772.824 | 0.706 | -3772.118 | -3781.925 | 0.644 | -3781.281 | 9.101 | 0.063 | 9.163 | 0.000 | 3781.925 |