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- W4307831271 abstract "Accurate calculation of relative tautomer energies in different environments is a prerequisite to many parameters of relevance in drug discovery. This work provides a thorough benchmark of the semiempirical methods AM1, PM3 and GFN2-xTB, the force-field OPLS4, Hartree–Fock and HF-3c, the density functionals PBEh-3c, B97-3c, r2SCAN-3c, PBE, PBE0, TPSS, r2SCAN, ω-B97X-V, M06-2X, B3LYP, B2PLYP, and second-order perturbation theory MP2 versus the gold-standard coupled-cluster DLPNO-CCSD(T) using the def2-QZVPP basis set. The outperforming method identified is M06-2X, whereas r2SCAN-3c is the best-perfoming one in the set of cost-optimized methods. Application of the two methods on a challenging subset from the SAMPL2 challenge provides evidence that deviations from experiment are caused by deficiencies of current continuum solvation methods." @default.
- W4307831271 created "2022-11-06" @default.
- W4307831271 creator A5067864075 @default.
- W4307831271 date "2022-11-01" @default.
- W4307831271 modified "2023-10-12" @default.
- W4307831271 title "Reliable gas-phase tautomer equilibria of drug-like molecule scaffolds and the issue of continuum solvation" @default.
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- W4307831271 doi "https://doi.org/10.1007/s10822-022-00480-3" @default.
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