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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 | -138.7237470 | -139.0539370 | 0.3301900 | 0.0000000 | 139.0539370 | ||||||
cm-1 | 5703.3 | 5206.2 | 497.1 | ||||||||
eV | -3774.865 | 0.707 | -3774.158 | -3783.850 | 0.645 | -3783.205 | 8.985 | 0.062 | 9.047 | 0.000 | 3783.850 |