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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 | -113.3798722 | -113.6746871 | 0.2948149 | 0.0000000 | 113.6746871 | ||||||
| cm-1 | 3458.1 | 2775.1 | 683.0 | ||||||||
| eV | -3085.223 | 0.429 | -3084.794 | -3093.246 | 0.344 | -3092.901 | 8.022 | 0.085 | 8.107 | 0.000 | 3093.246 |