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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 | -342.5278426 | -342.9325217 | 0.4046791 | 0.0000000 | 342.9325217 | ||||||
| cm-1 | 472.8 | 588.2 | -115.4 | ||||||||
| eV | -9320.657 | 0.059 | -9320.598 | -9331.668 | 0.073 | -9331.596 | 11.012 | -0.014 | 10.998 | 0.000 | 9331.668 |