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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 | -2139.6178140 | -2140.0174009 | 0.3995869 | 0.0000000 | 2140.0174009 | ||||||
| cm-1 | 421.5 | 436.9 | -15.3 | ||||||||
| eV | -58221.962 | 0.052 | -58221.909 | -58232.835 | 0.054 | -58232.781 | 10.873 | -0.002 | 10.871 | 0.000 | 58232.835 |