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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 | -621.2904072 | -621.6079076 | 0.3175004 | 0.0000000 | 621.6079076 | ||||||
| cm-1 | 70.0 | 171.3 | -101.2 | ||||||||
| eV | -16906.172 | 0.009 | -16906.163 | -16914.811 | 0.021 | -16914.790 | 8.640 | -0.013 | 8.627 | 0.000 | 16914.811 |