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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 | -138.7477794 | -139.0823447 | 0.3345654 | 0.0000000 | 139.0823447 | ||||||
cm-1 | 5719.0 | 5229.8 | 489.2 | ||||||||
eV | -3775.519 | 0.709 | -3774.810 | -3784.623 | 0.648 | -3783.975 | 9.104 | 0.061 | 9.165 | 0.000 | 3784.623 |