Table 3.
Properties of HF cyclic clusters at the PMOw and M06-2X/MG3S levels with a combination of experimental and ab initio data that form “best estimates.”
| PMOw | M06-2X/MG3S | “Best estimate”1 | |
|---|---|---|---|
| (HF)3 | |||
| Eint (kcal/mol) | −13.92 | −17.50 | … |
| ⟨rHF⟩ (Å) | 0.935 | 0.934 | 0.933 |
| ⟨rFF⟩ (Å) | 2.66 | 2.60 | 2.59 |
| ⟨θ⟩ (°) | 25.6 | 23.4 | 24 |
| (HF)4 | |||
| Eint (kcal/mol) | −26.56 | −29.73 | … |
| ⟨rHF⟩ (Å) | 0.952 | 0.943 | 0.944 |
| ⟨rFF⟩ (Å) | 2.54 | 2.54 | 2.51 |
| ⟨θ⟩ (°) | 12.8 | 11.2 | 12 |
| (HF)5 | |||
| Eint (kcal/mol) | −36.32 | −40.02 | … |
| ⟨rHF⟩ (Å) | 0.957 | 0.947 | 0.948 |
| ⟨rFF⟩ (Å) | 2.51 | 2.50 | 2.48 |
| ⟨θ⟩ (°) | 5.7 | 5.1 | 6 |
| (HF)6 | |||
| Eint (kcal/mol) | −43.95 | −49.04 | … |
| ⟨rHF⟩ (Å) | 0.957 | 0.949 | 0.949 |
| ⟨rFF⟩ (Å) | 2.51 | 2.49 | 2.47 |
| ⟨θ⟩ (°) | 1.5 | 1.5 | 3 |
| (HF)7 | |||
| Eint (kcal/mol) | −50.44 | −57.23 | … |
| ⟨rHF⟩ (Å) | 0.956 | 0.948 | … |
| ⟨rFF⟩ (Å) | 2.51 | 2.49 | … |
| ⟨θ⟩ (°) | 1.3 | 0.8 | … |
| (HF)8 | |||
| Eint (kcal/mol) | −56.32 | −64.97 | … |
| ⟨rHF⟩ (Å) | 0.954 | 0.946 | … |
| ⟨rFF⟩ (Å) | 2.51 | 2.50 | … |
| ⟨θ⟩ (°) | 3.2 | 2.4 | … |
1
Reference 73.