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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 | -26.0980594 | -26.5385732 | 0.4405138 | 0.0000000 | 26.5385732 | ||||||
cm-1 | 4572.3 | 5606.8 | -1034.4 | ||||||||
eV | -710.164 | 0.567 | -709.597 | -722.151 | 0.695 | -721.456 | 11.987 | -0.128 | 11.859 | 0.000 | 722.151 |