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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 | -2705.5591314 | -2705.7462242 | 0.1870928 | 0.0000000 | 2705.7462242 | ||||||
| cm-1 | 139.8 | 211.0 | -71.3 | ||||||||
| eV | -73622.008 | 0.017 | -73621.991 | -73627.099 | 0.026 | -73627.073 | 5.091 | -0.009 | 5.082 | 0.000 | 73627.099 |