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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 | -130.1010563 | -130.4697476 | 0.3686913 | 0.0000000 | 130.4697476 | ||||||
cm-1 | 2912.0 | 2975.7 | -63.7 | ||||||||
eV | -3540.230 | 0.361 | -3539.869 | -3550.262 | 0.369 | -3549.893 | 10.033 | -0.008 | 10.025 | 0.000 | 3550.262 |