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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 | -199.9359974 | -200.1877932 | 0.2517958 | 0.0000000 | 200.1877932 | ||||||
| cm-1 | 839.8 | 739.0 | 100.8 | ||||||||
| eV | -5440.535 | 0.104 | -5440.431 | -5447.387 | 0.092 | -5447.295 | 6.852 | 0.012 | 6.864 | 0.000 | 5447.387 |