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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 | -15.4061863 | -15.8265411 | 0.4203548 | 0.0000000 | 15.8265411 | ||||||
cm-1 | 1821.6 | 2835.8 | -1014.1 | ||||||||
eV | -419.224 | 0.226 | -418.998 | -430.662 | 0.352 | -430.310 | 11.438 | -0.126 | 11.313 | 0.000 | 430.662 |