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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 | -75.4588473 | -75.8487230 | 0.3898757 | 0.0000000 | 75.8487230 | ||||||
cm-1 | 647.2 | 910.3 | -263.1 | ||||||||
eV | -2053.340 | 0.080 | -2053.259 | -2063.949 | 0.113 | -2063.836 | 10.609 | -0.033 | 10.576 | 0.000 | 2063.949 |