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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 | -15.4960758 | -15.9155798 | 0.4195039 | 0.0000000 | 15.9155798 | ||||||
cm-1 | 1678.9 | 2747.7 | -1068.7 | ||||||||
eV | -421.670 | 0.208 | -421.462 | -433.085 | 0.341 | -432.744 | 11.415 | -0.133 | 11.283 | 0.000 | 433.085 |