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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 | -129.9100840 | -130.2798378 | 0.3697538 | 0.0000000 | 130.2798378 | ||||||
cm-1 | 2891.9 | 2981.5 | -89.6 | ||||||||
eV | -3535.033 | 0.359 | -3534.675 | -3545.095 | 0.370 | -3544.725 | 10.062 | -0.011 | 10.050 | 0.000 | 3545.095 |