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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 | -1044.6421828 | -1044.9159677 | 0.2737850 | 0.0000000 | 1044.9159677 | ||||||
| cm-1 | 891.2 | 759.7 | 131.5 | ||||||||
| eV | -28426.159 | 0.110 | -28426.049 | -28433.609 | 0.094 | -28433.515 | 7.450 | 0.016 | 7.466 | 0.000 | 28433.609 |