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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 | -5143.3243502 | -5143.7114462 | 0.3870960 | 0.0000000 | 5143.7114462 | ||||||
cm-1 | 185.6 | 163.6 | 22.0 | ||||||||
eV | -139956.973 | 0.023 | -139956.950 | -139967.507 | 0.020 | -139967.486 | 10.533 | 0.003 | 10.536 | 0.000 | 139967.507 |