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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 | -895.4525189 | -895.8174370 | 0.3649181 | 0.0000000 | 895.8174370 | ||||||
cm-1 | 3782.5 | 3267.8 | 514.7 | ||||||||
eV | -24366.502 | 0.469 | -24366.033 | -24376.432 | 0.405 | -24376.027 | 9.930 | 0.064 | 9.994 | 0.000 | 24376.432 |