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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 | -15.4212024 | -15.8492994 | 0.4280970 | 0.0000000 | 15.8492994 | ||||||
cm-1 | 1792.4 | 2743.4 | -951.0 | ||||||||
eV | -419.632 | 0.222 | -419.410 | -431.281 | 0.340 | -430.941 | 11.649 | -0.118 | 11.531 | 0.000 | 431.281 |