Fig. 3: K-body interaction energy errors.
From: Extending density functional theory with near chemical accuracy beyond pure water
a K = 2, b K = 3, and c total, and d the interaction energy for 8 water hexamers. (For higher order K-body interaction energies, see Supplementary Figs. 5 and 6.) Geometries and CCSD(T)/CBS reference interaction energies are from ref. 13. The MAEs of HF-r2SCAN-DC4 and HF-SCAN are 0.19 kcal/mol and 0.22 kcal/mol, respectively.
