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. 2024 Aug 1;128(32):7888–7902. doi: 10.1021/acs.jpcb.4c03167

Figure 4.

Figure 4

Cost factor of a single point energy and gradient calculations within each method, averaged over 10 runs of different conformations of the same molecule (with 16 heavy atoms) for all of the methods. All of the run times of each method were normalized with the time taken for a B3LYP-D3(BJ)/DZVP calculation. All of the calculations were run on an Intel(R) Xeon(R) Gold 6148 CPU @ 2.40 GHz CPU using 16 threads and 48 GB of memory. The best functional, ωB97M-D3(BJ)/DZVP, is indicated with an ω, while OpenFF’s default, B3LYP-D3(BJ)/DZVP, is indicated with a ◆.