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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 | -499.1434946 | -499.5585613 | 0.4150668 | 0.0000000 | 499.5585613 | ||||||
| cm-1 | 7800.3 | 8407.0 | -606.8 | ||||||||
| eV | -13582.385 | 0.967 | -13581.418 | -13593.680 | 1.042 | -13592.637 | 11.295 | -0.075 | 11.219 | 0.000 | 13593.680 |