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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 | |||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| Units | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total | Electronic Energy | Total |
| Hartrees | -473.5799298 | -473.9273659 | 0.3474361 | 0.0000000 | 473.9273659 | ||||||
| cm-1 | 2621.4 | 2773.3 | -151.9 | ||||||||
| eV | -12886.765 | 0.325 | -12886.440 | -12896.219 | 0.344 | -12895.876 | 9.454 | -0.019 | 9.435 | 0.000 | 12896.219 |