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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 | -472.3193486 | -472.6720589 | 0.3527102 | 0.0000000 | 472.6720589 | ||||||
| cm-1 | 568.4 | 521.6 | 46.8 | ||||||||
| eV | -12852.463 | 0.070 | -12852.393 | -12862.061 | 0.065 | -12861.996 | 9.598 | 0.006 | 9.604 | 0.000 | 12862.061 |