Table 2. Basis Set Convergence Study for DLPNO-CCSD Calculations of the Aiso Parameter of Optimized HMI under Vacuum with Fixed Auxiliary Basis Set, Full Electron Treatment, and Different Contraction Schemes of the Basis Functions Contracted = Contraction of the Whole Basis Set, Decontracted-s = Decontracted s-Functions of the Basis Set, Decontracted-b = Decontraction of the Whole Basis Set.
| basis set | contraction scheme | time | Aiso(N) (MHz) |
|---|---|---|---|
| def2-SVP | contracted | 29 min | 65.4 |
| decontracted-s | 56 min | 25.5 | |
| decontracted-b | 63 min | 24.7 | |
| def2-TZVPP | contracted | 4.8 h | 27.1 |
| decontracted-s | 7.1 h | 29.6 | |
| decontracted-b | 12.4 h | 29.5 | |
| def2-QZVPP | contracted | 1.9 days | 29.6 |
| decontracted-s | 2.7 days | 29.1 | |
| decontracted-b | 3.6 days | 29.7 | |
| cc-PCVDZ | contracted | 48 min | 24.1 |
| decontracted-s | 78 min | 30.0 | |
| decontracted-b | 99 min | 28.7 | |
| cc-PCVTZ | contracted | 12.4 h | 28.5 |
| decontracted-s | 16.1 h | 29.3 | |
| decontracted-b | 15.8 h | 29.5 | |
| cc-PCVQZ | contracted | 4.1 days | 30.1 |
| decontracted-s | 4.7 days | 29.8 | |
| decontracted-b | 5.1 days | 29.5 |