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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 | -588.3608724 | -588.6888568 | 0.3279843 | 0.0000000 | 588.6888568 | ||||||
| cm-1 | 1993.6 | 1772.6 | 220.9 | ||||||||
| eV | -16010.114 | 0.247 | -16009.866 | -16019.038 | 0.220 | -16018.819 | 8.925 | 0.027 | 8.952 | 0.000 | 16019.038 |