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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 | -892.1641634 | -892.5156779 | 0.3515145 | 0.0000000 | 892.5156779 | ||||||
cm-1 | 3751.0 | 3273.9 | 477.1 | ||||||||
eV | -24277.022 | 0.465 | -24276.556 | -24286.587 | 0.406 | -24286.181 | 9.565 | 0.059 | 9.624 | 0.000 | 24286.587 |