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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 | -831.0642490 | -831.4511790 | 0.3869300 | 0.0000000 | 831.4511790 | ||||||
cm-1 | 187.7 | 171.7 | 16.0 | ||||||||
eV | -22614.408 | 0.023 | -22614.385 | -22624.937 | 0.021 | -22624.916 | 10.529 | 0.002 | 10.531 | 0.000 | 22624.937 |