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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 | -473.6079629 | -473.9612686 | 0.3533056 | 0.0000000 | 473.9612686 | ||||||
| cm-1 | 2622.8 | 2760.5 | -137.7 | ||||||||
| eV | -12887.528 | 0.325 | -12887.203 | -12897.142 | 0.342 | -12896.800 | 9.614 | -0.017 | 9.597 | 0.000 | 12897.142 |