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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 | -75.3188353 | -75.7384027 | 0.4195674 | 0.0000000 | 75.7384027 | ||||||
cm-1 | 646.4 | 882.8 | -236.4 | ||||||||
eV | -2049.530 | 0.080 | -2049.450 | -2060.947 | 0.109 | -2060.837 | 11.417 | -0.029 | 11.388 | 0.000 | 2060.947 |