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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 | -77.5906685 | -77.9084691 | 0.3178006 | 0.0000000 | 77.9084691 | ||||||
| cm-1 | 7293.2 | 7731.2 | -438.0 | ||||||||
| eV | -2111.349 | 0.904 | -2110.445 | -2119.997 | 0.959 | -2119.039 | 8.648 | -0.054 | 8.593 | 0.000 | 2119.997 |