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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 | -112.8054646 | -113.3169281 | 0.5114635 | 0.0000000 | 113.3169281 | ||||||
| cm-1 | 1073.8 | 1044.0 | 29.8 | ||||||||
| eV | -3069.593 | 0.133 | -3069.460 | -3083.510 | 0.129 | -3083.381 | 13.918 | 0.004 | 13.921 | 0.000 | 3083.510 |