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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 | -598.4296711 | -598.7408866 | 0.3112156 | 0.0000000 | 598.7408866 | ||||||
| cm-1 | 4250.2 | 3844.1 | 406.1 | ||||||||
| eV | -16284.099 | 0.527 | -16283.573 | -16292.568 | 0.477 | -16292.091 | 8.469 | 0.050 | 8.519 | 0.000 | 16292.568 |