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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 | -4798.3832235 | -4798.7188991 | 0.3356756 | 0.0000000 | 4798.7188991 | ||||||
| cm-1 | 217.7 | 193.7 | 24.1 | ||||||||
| eV | -130570.648 | 0.027 | -130570.621 | -130579.782 | 0.024 | -130579.758 | 9.134 | 0.003 | 9.137 | 0.000 | 130579.782 |