Table 3. Cost Factors of a Single Energy + Gradient Calculation of Various Methods with Respect to a B3LYP-D3(BJ) Calculationa.
| specification | mean wall time ± standard deviation (s) | cost factor |
|---|---|---|
| B97-D3(BJ)/def2-TZVP | 49.41 ± 1.10 | 2.33 |
| M05-2X-D3/DZVP | 27.05 ± 0.42 | 1.28 |
| M06-2X-D3/DZVP | 27.26 ± 0.35 | 1.29 |
| M08-HX-D3/DZVP | 27.06 ± 0.49 | 1.28 |
| ωB97X-D3(BJ)/DZVP | 37.49 ± 0.84 | 1.77 |
| ωB97M-D3(BJ)/DZVP | 43.17 ± 0.82 | 2.04 |
| PW6B95-D3(BJ)/DZVP | 27.11 ± 0.39 | 1.28 |
| PW6B95-D3/DZVP | 26.98 ± 0.33 | 1.27 |
| MP2/aug-cc-pVTZ | 397.87 ± 15.91 | 18.78 |
| MP2/heavy-aug-cc-pVTZ | 312.62 ± 12.16 | 14.75 |
| B3LYP-D3(BJ)/DZVP | 21.19 ± 0.24 | 1.00 |
| B3LYP-D3MBJ/DZVP | 21.21 ± 0.21 | 1.00 |
| B3LYP-D3(BJ)/def2-SV(P) | 18.21 ± 0.36 | 0.86 |
| B3LYP-D3(BJ)/def2-SVP | 19.89 ± 0.17 | 0.94 |
| B3LYP-D3(BJ)/def2-TZVP | 51.80 ± 0.63 | 2.44 |
| B3LYP-D3(BJ)/def2-TZVPD | 80.60 ± 0.63 | 3.80 |
| B3LYP-D3(BJ)/def2-TZVPP | 60.27 ± 0.95 | 2.84 |
| B3LYP-D3(BJ)/def2-TZVPPD | 92.33 ± 1.18 | 4.36 |
| B3LYP-D3(BJ)/def2-QZVP | 203.17 ± 3.71 | 9.59 |
| B3LYP-D3(BJ)/6-31G* | 19.41 ± 0.32 | 0.92 |
| B3LYP-D3(BJ)/6-31+G** | 30.22 ± 0.49 | 1.43 |
| B3LYP-D3(BJ)/6-311+G** | 37.98 ± 0.46 | 1.79 |
| Energy Calculation Only | ||
| ωB97M-V/DZVP | 66.97 ± 0.61 | 6.21 |
| B3LYP-NL/DZVP | 64.02 ± 0.47 | 5.94 |
| DSD-BLYP-D3(BJ)/heavy-aug-cc-pVTZ | 87.43 ± 1.13 | 8.11 |
| B3LYP-D3(BJ)/DZVP | 10.78 ± 0.17 | 1.00 |
a
All of the wall times were averaged over 10 different runs of 10 different conformers of the same molecule, molecule 1 in Table 1, which contains 16 heavy atoms. For a few methods for which timings for an energy calculation were reported, they were scaled with respect to the cost of a B3LYP-D3(BJ) energy calculation.