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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 | -15.4003755 | -15.8158900 | 0.4155146 | 0.0000000 | 15.8158900 | ||||||
cm-1 | 1651.9 | 2734.8 | -1082.9 | ||||||||
eV | -419.066 | 0.205 | -418.861 | -430.372 | 0.339 | -430.033 | 11.307 | -0.134 | 11.172 | 0.000 | 430.372 |