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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 | -129.9379870 | -130.3153950 | 0.3774080 | 0.0000000 | 130.3153950 | ||||||
cm-1 | 3125.8 | 3527.3 | -401.5 | ||||||||
eV | -3535.792 | 0.388 | -3535.405 | -3546.062 | 0.437 | -3545.625 | 10.270 | -0.050 | 10.220 | 0.000 | 3546.062 |