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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 | -138.5766079 | -138.9014917 | 0.3248838 | 0.0000000 | 138.9014917 | ||||||
cm-1 | 5725.8 | 5250.4 | 475.4 | ||||||||
eV | -3770.861 | 0.710 | -3770.151 | -3779.702 | 0.651 | -3779.051 | 8.841 | 0.059 | 8.899 | 0.000 | 3779.702 |