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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 | -5143.0145127 | -5143.3991121 | 0.3845994 | -5143.0121165 | 0.3869956 | ||||||
cm-1 | 177.3 | 157.1 | 20.2 | ||||||||
eV | -139948.542 | 0.022 | -139948.520 | -139959.008 | 0.019 | -139958.988 | 10.465 | 0.003 | 10.468 | -139948.477 | 10.531 |