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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 | -138.3884346 | -138.7113719 | 0.3229373 | 0.0000000 | 138.7113719 | ||||||
cm-1 | 5760.0 | 5318.7 | 441.3 | ||||||||
eV | -3765.741 | 0.714 | -3765.027 | -3774.528 | 0.659 | -3773.869 | 8.788 | 0.055 | 8.842 | 0.000 | 3774.528 |