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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 | -5139.6766298 | -5140.0587961 | 0.3821663 | 0.0000000 | 5140.0587961 | ||||||
cm-1 | 183.7 | 166.4 | 17.3 | ||||||||
eV | -139857.714 | 0.023 | -139857.691 | -139868.113 | 0.021 | -139868.092 | 10.399 | 0.002 | 10.401 | 0.000 | 139868.113 |