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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 | -138.7965457 | -139.1299286 | 0.3333829 | 0.0000000 | 139.1299286 | ||||||
cm-1 | 5701.6 | 5198.4 | 503.2 | ||||||||
eV | -3776.846 | 0.707 | -3776.139 | -3785.918 | 0.645 | -3785.273 | 9.072 | 0.062 | 9.134 | 0.000 | 3785.918 |