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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 | -499.1637275 | -499.5839205 | 0.4201931 | 0.0000000 | 499.5839205 | ||||||
| cm-1 | 7382.4 | 8035.1 | -652.7 | ||||||||
| eV | -13582.936 | 0.915 | -13582.020 | -13594.370 | 0.996 | -13593.374 | 11.434 | -0.081 | 11.353 | 0.000 | 13594.370 |