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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 | -597.4728060 | -597.7642750 | 0.2914691 | 0.0000000 | 597.7642750 | ||||||
| cm-1 | 4266.3 | 3909.0 | 357.3 | ||||||||
| eV | -16258.062 | 0.529 | -16257.533 | -16265.993 | 0.485 | -16265.508 | 7.931 | 0.044 | 7.976 | 0.000 | 16265.993 |