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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 | -614.4069695 | -614.5812325 | 0.1742630 | 0.0000000 | 614.5812325 | ||||||
| cm-1 | 4257.1 | 1891.6 | 2365.4 | ||||||||
| eV | -16718.864 | 0.528 | -16718.336 | -16723.606 | 0.235 | -16723.371 | 4.742 | 0.293 | 5.035 | 0.000 | 16723.606 |