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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 | -831.1508553 | -831.5382285 | 0.3873733 | 0.0000000 | 831.5382285 | ||||||
cm-1 | 188.0 | 166.9 | 21.2 | ||||||||
eV | -22616.765 | 0.023 | -22616.742 | -22627.306 | 0.021 | -22627.285 | 10.541 | 0.003 | 10.544 | 0.000 | 22627.306 |