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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 | -138.6802679 | -139.0023588 | 0.3220909 | 0.0000000 | 139.0023588 | ||||||
cm-1 | 5722.2 | 5232.6 | 489.6 | ||||||||
eV | -3773.682 | 0.709 | -3772.973 | -3782.447 | 0.649 | -3781.798 | 8.765 | 0.061 | 8.825 | 0.000 | 3782.447 |