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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 | -434.9872026 | -435.3500018 | 0.3627992 | 0.0000000 | 435.3500018 | ||||||
| cm-1 | 571.6 | 646.3 | -74.7 | ||||||||
| eV | -11836.604 | 0.071 | -11836.533 | -11846.476 | 0.080 | -11846.396 | 9.872 | -0.009 | 9.863 | 0.000 | 11846.476 |