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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 | -243.6877021 | -244.0950663 | 0.4073641 | 0.0000000 | 244.0950663 | ||||||
cm-1 | 3712.8 | 3863.3 | -150.4 | ||||||||
eV | -6631.080 | 0.460 | -6630.619 | -6642.165 | 0.479 | -6641.686 | 11.085 | -0.019 | 11.066 | 0.000 | 6642.165 |