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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 | -114.1115265 | -114.5068448 | 0.3953182 | 0.0000000 | 114.5068448 | ||||||
| cm-1 | 5073.5 | 5624.4 | -550.9 | ||||||||
| eV | -3105.133 | 0.629 | -3104.504 | -3115.890 | 0.697 | -3115.192 | 10.757 | -0.068 | 10.689 | 0.000 | 3115.890 |