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| Basis set | S mix (6) | S mix (6·H+) | S mix (16) | S mix (16·H+) |
|---|---|---|---|---|
| B3LYP/6-31+G(d,p) | 2.18 | 0.00 | 5.33 | 3.02 |
| B3LYP/6-31+G(d,p)a | 2.18 | 0.00 | 5.32 | 2.98 |
| B3LYP/aug-cc-pVDZa | 2.18 | 0.00 | 5.31 | 2.98 |
Using mole fractions based on energies rather than free energies.
