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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 | -169.9657573 | -170.3785632 | 0.4128058 | 0.0000000 | 170.3785632 | ||||||
cm-1 | 10574.2 | 10513.4 | 60.8 | ||||||||
eV | -4625.003 | 1.311 | -4623.692 | -4636.236 | 1.303 | -4634.933 | 11.233 | 0.008 | 11.241 | 0.000 | 4636.236 |