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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 | -395.6008764 | -396.0356701 | 0.4347937 | 0.0000000 | 396.0356701 | ||||||
| cm-1 | 660.0 | 679.2 | -19.2 | ||||||||
| eV | -10764.847 | 0.082 | -10764.765 | -10776.679 | 0.084 | -10776.594 | 11.831 | -0.002 | 11.829 | 0.000 | 10776.679 |