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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 | -405.4549294 | -405.7391187 | 0.2841892 | 0.0000000 | 405.7391187 | ||||||
cm-1 | 153.2 | 268.6 | -115.5 | ||||||||
eV | -11032.990 | 0.019 | -11032.971 | -11040.723 | 0.033 | -11040.690 | 7.733 | -0.014 | 7.719 | 0.000 | 11040.723 |