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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 | -848.5642904 | -848.8323849 | 0.2680945 | 0.0000000 | 848.8323849 | ||||||
cm-1 | 294.1 | 271.1 | 23.0 | ||||||||
eV | -23090.609 | 0.036 | -23090.572 | -23097.904 | 0.034 | -23097.870 | 7.295 | 0.003 | 7.298 | 0.000 | 23097.904 |