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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 | -493.6486626 | -493.9490459 | 0.3003832 | 0.0000000 | 493.9490459 | ||||||
| cm-1 | 5648.8 | 5605.7 | 43.2 | ||||||||
| eV | -13432.863 | 0.700 | -13432.163 | -13441.037 | 0.695 | -13440.342 | 8.174 | 0.005 | 8.179 | 0.000 | 13441.037 |