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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 | -138.7359939 | -139.0675583 | 0.3315644 | 0.0000000 | 139.0675583 | ||||||
cm-1 | 5701.5 | 5207.1 | 494.5 | ||||||||
eV | -3775.198 | 0.707 | -3774.491 | -3784.221 | 0.646 | -3783.575 | 9.022 | 0.061 | 9.084 | 0.000 | 3784.221 |