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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 | -15.4121832 | -15.8382145 | 0.4260312 | 0.0000000 | 15.8382145 | ||||||
cm-1 | 1679.2 | 2759.5 | -1080.3 | ||||||||
eV | -419.387 | 0.208 | -419.179 | -430.980 | 0.342 | -430.638 | 11.593 | -0.134 | 11.459 | 0.000 | 430.980 |