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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 | -2645.9023578 | -2646.2726761 | 0.3703183 | 0.0000000 | 2646.2726761 | ||||||
| cm-1 | 435.5 | 341.0 | 94.5 | ||||||||
| eV | -71998.665 | 0.054 | -71998.611 | -72008.742 | 0.042 | -72008.699 | 10.077 | 0.012 | 10.089 | 0.000 | 72008.742 |