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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 | -756.8802294 | -757.0204113 | 0.1401819 | 0.0000000 | 757.0204113 | ||||||
| cm-1 | 40.8 | 53.8 | -13.0 | ||||||||
| eV | -20595.758 | 0.005 | -20595.753 | -20599.573 | 0.007 | -20599.566 | 3.815 | -0.002 | 3.813 | 0.000 | 20599.573 |