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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 | -112.7903310 | -113.2939795 | 0.5036484 | 0.0000000 | 113.2939795 | ||||||
| cm-1 | 1072.4 | 1044.7 | 27.7 | ||||||||
| eV | -3069.181 | 0.133 | -3069.048 | -3082.886 | 0.130 | -3082.756 | 13.705 | 0.003 | 13.708 | 0.000 | 3082.886 |