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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 | -78.5899183 | -78.8773009 | 0.2873825 | 0.0000000 | 78.8773009 | ||||||
| cm-1 | 12899.5 | 12604.9 | 294.6 | ||||||||
| eV | -2138.540 | 1.599 | -2136.941 | -2146.361 | 1.563 | -2144.798 | 7.820 | 0.037 | 7.857 | 0.000 | 2146.361 |