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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 | -129.9312201 | -130.2990208 | 0.3678007 | 0.0000000 | 130.2990208 | ||||||
cm-1 | 2837.9 | 2872.0 | -34.1 | ||||||||
eV | -3535.608 | 0.352 | -3535.256 | -3545.617 | 0.356 | -3545.261 | 10.008 | -0.004 | 10.004 | 0.000 | 3545.617 |