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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 | -243.6595556 | -244.0683764 | 0.4088208 | 0.0000000 | 244.0683764 | ||||||
cm-1 | 3631.0 | 3837.2 | -206.2 | ||||||||
eV | -6630.314 | 0.450 | -6629.864 | -6641.438 | 0.476 | -6640.963 | 11.125 | -0.026 | 11.099 | 0.000 | 6641.438 |