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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 | -2861.2212906 | -2861.4799590 | 0.2586684 | 0.0000000 | 2861.4799590 | ||||||
| cm-1 | 252.1 | 192.2 | 59.9 | ||||||||
| eV | -77857.791 | 0.031 | -77857.760 | -77864.830 | 0.024 | -77864.806 | 7.039 | 0.007 | 7.046 | 0.000 | 77864.830 |