https://www.selleckchem.com/pr....oducts/butyzamide.ht
Such sizable discrepancy above "chemical accuracy" for large noncovalent complexes indicates how challenging it is to obtain benchmark binding interactions for systems beyond small molecules, although the three up-to-date density functionals, PBE0+D4, ωB97M-V, and B97M-V, agree better with CCSD(T) for these large systems. In addition to reporting these values, different basis sets and various CBS extrapolation parameters for Hartree-Fock and MP2 correlation energies were tested for the first time in large noncovalent complexes with t
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