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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 | -124.2232524 | -124.6312241 | 0.4079718 | 0.0000000 | 124.6312241 | ||||||
| cm-1 | 763.9 | 647.8 | 116.0 | ||||||||
| eV | -3380.287 | 0.095 | -3380.192 | -3391.388 | 0.080 | -3391.308 | 11.101 | 0.014 | 11.116 | 0.000 | 3391.388 |