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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 | -138.7243901 | -139.0748469 | 0.3504568 | 0.0000000 | 139.0748469 | ||||||
cm-1 | 5600.7 | 5010.4 | 590.3 | ||||||||
eV | -3774.883 | 0.694 | -3774.188 | -3784.419 | 0.621 | -3783.798 | 9.536 | 0.073 | 9.610 | 0.000 | 3784.419 |