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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 | -2574.0002952 | -2574.4328205 | 0.4325253 | 0.0000000 | 2574.4328205 | ||||||
| cm-1 | 1181.6 | 1280.0 | -98.4 | ||||||||
| eV | -70042.110 | 0.146 | -70041.964 | -70053.880 | 0.159 | -70053.721 | 11.770 | -0.012 | 11.757 | 0.000 | 70053.880 |