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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 | -46.9779301 | -47.5411277 | 0.5631976 | 0.0000000 | 47.5411277 | ||||||
| cm-1 | 716.5 | 568.3 | 148.2 | ||||||||
| eV | -1278.334 | 0.089 | -1278.246 | -1293.660 | 0.070 | -1293.589 | 15.325 | 0.018 | 15.344 | 0.000 | 1293.660 |