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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 | -831.0820082 | -831.4699694 | 0.3879613 | 0.0000000 | 831.4699694 | ||||||
cm-1 | 182.2 | 158.2 | 24.0 | ||||||||
eV | -22614.892 | 0.023 | -22614.869 | -22625.449 | 0.020 | -22625.429 | 10.557 | 0.003 | 10.560 | 0.000 | 22625.449 |