Choice of exchange-correlation functional for computing NMR indirect spin-spin coupling constants

NMR indirect spin-spin coupling constants are determined using density-functional theory, with the PBE, B3LYP, B97-2 and B97-3 exchange-correlation functionals. For couplings between H, C, N, O, and F nuclei, the most consistent quality results are obtained with the semi-empirical B97-2 and B97-3 approximations.