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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 | -436.5357317 | -436.8177331 | 0.2820014 | 0.0000000 | 436.8177331 | ||||||
| cm-1 | 3038.0 | 2482.4 | 555.6 | ||||||||
| eV | -11878.741 | 0.377 | -11878.365 | -11886.415 | 0.308 | -11886.107 | 7.674 | 0.069 | 7.743 | 0.000 | 11886.415 |