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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 | -674.6458758 | -674.8568853 | 0.2110095 | 0.0000000 | 674.8568853 | ||||||
| cm-1 | 615.2 | 507.4 | 107.8 | ||||||||
| eV | -18358.048 | 0.076 | -18357.972 | -18363.790 | 0.063 | -18363.727 | 5.742 | 0.013 | 5.755 | 0.000 | 18363.790 |