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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 | -499.0859318 | -499.4075095 | 0.3215777 | 0.0000000 | 499.4075095 | ||||||
cm-1 | 5573.0 | 4942.0 | 631.1 | ||||||||
eV | -13580.819 | 0.691 | -13580.128 | -13589.569 | 0.613 | -13588.957 | 8.751 | 0.078 | 8.829 | 0.000 | 13589.569 |