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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 | -5140.0678641 | -5140.4523317 | 0.3844676 | 0.0000000 | 5140.4523317 | ||||||
cm-1 | 182.6 | 157.0 | 25.7 | ||||||||
eV | -139868.360 | 0.023 | -139868.337 | -139878.822 | 0.019 | -139878.802 | 10.462 | 0.003 | 10.465 | 0.000 | 139878.822 |