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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 | -96.1641060 | -96.2947240 | 0.1306180 | 0.0000000 | 96.2947240 | ||||||
| cm-1 | 16803.6 | 14902.2 | 1901.4 | ||||||||
| eV | -2616.758 | 2.083 | -2614.675 | -2620.313 | 1.848 | -2618.465 | 3.554 | 0.236 | 3.790 | 0.000 | 2620.313 |