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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 | -2861.1374258 | -2861.3962785 | 0.2588527 | 0.0000000 | 2861.3962785 | ||||||
| cm-1 | 248.8 | 187.6 | 61.2 | ||||||||
| eV | -77855.509 | 0.031 | -77855.478 | -77862.553 | 0.023 | -77862.529 | 7.044 | 0.008 | 7.051 | 0.000 | 77862.553 |