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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 | -613.4318692 | -613.7008280 | 0.2689588 | 0.0000000 | 613.7008280 | ||||||
| cm-1 | 139.3 | 240.9 | -101.6 | ||||||||
| eV | -16692.330 | 0.017 | -16692.313 | -16699.649 | 0.030 | -16699.619 | 7.319 | -0.013 | 7.306 | 0.000 | 16699.649 |