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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 | -301.7856618 | -302.1751499 | 0.3894882 | 0.0000000 | 302.1751499 | ||||||
| cm-1 | 1742.0 | 1604.5 | 137.6 | ||||||||
| eV | -8212.005 | 0.216 | -8211.790 | -8222.604 | 0.199 | -8222.405 | 10.599 | 0.017 | 10.616 | 0.000 | 8222.604 |