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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 | -138.7104166 | -139.0402708 | 0.3298542 | 0.0000000 | 139.0402708 | ||||||
cm-1 | 5723.3 | 5231.0 | 492.3 | ||||||||
eV | -3774.502 | 0.710 | -3773.793 | -3783.478 | 0.649 | -3782.830 | 8.976 | 0.061 | 9.037 | 0.000 | 3783.478 |