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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 | -93.3948847 | -93.7766147 | 0.3817300 | -93.3932501 | 0.3833646 | ||||||
cm-1 | 4191.0 | 5627.9 | -1436.8 | ||||||||
eV | -2541.404 | 0.520 | -2540.884 | -2551.791 | 0.698 | -2551.094 | 10.387 | -0.178 | 10.209 | -2541.360 | 10.432 |