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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 | -138.5614631 | -138.8864139 | 0.3249508 | 0.0000000 | 138.8864139 | ||||||
cm-1 | 5618.0 | 5161.4 | 456.6 | ||||||||
eV | -3770.449 | 0.697 | -3769.753 | -3779.292 | 0.640 | -3778.652 | 8.842 | 0.057 | 8.899 | 0.000 | 3779.292 |