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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 | -252.8563018 | -253.2838149 | 0.4275131 | 0.0000000 | 253.2838149 | ||||||
| cm-1 | 1770.0 | 1411.9 | 358.1 | ||||||||
| eV | -6880.570 | 0.219 | -6880.350 | -6892.203 | 0.175 | -6892.028 | 11.633 | 0.044 | 11.678 | 0.000 | 6892.203 |