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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 | -92.8719487 | -93.3673782 | 0.4954294 | 0.0000000 | 93.3673782 | ||||||
| cm-1 | 3190.0 | 3575.6 | -385.6 | ||||||||
| eV | -2527.174 | 0.396 | -2526.779 | -2540.656 | 0.443 | -2540.212 | 13.481 | -0.048 | 13.434 | 0.000 | 2540.656 |