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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 | -138.7086341 | -139.0264258 | 0.3177917 | 0.0000000 | 139.0264258 | ||||||
cm-1 | 5711.4 | 5254.8 | 456.6 | ||||||||
eV | -3774.454 | 0.708 | -3773.746 | -3783.101 | 0.652 | -3782.450 | 8.648 | 0.057 | 8.704 | 0.000 | 3783.101 |