The Importance of Solvent Effects in Calculations of NMR Coupling Constants at the Doubles Corrected Higher Random-Phase Approximation

In this work, 242 NMR spin–spin coupling constants (SSCC) in 20 molecules are calculated, either with correlated wave function methods, SOPPA and HRPA(D), or density functional theory based on the B3LYP, BHandH, PBE0 functionals. The calculations were carried out without treatment of solvation via a polarizable continuum model both geometry optimization step and/or SSCC calculation, thereby, four series considered (the full-vacuum full-solvent two cross combinations). results compared experimental measured solvent. With goal reproducing values, we find that performance BHandH SSCCs improves upon including effects. On other hand, quality B3LYP worsens inclusion solvation. Solvation had almost no effect HRPA(D) calculations. We PBE0-based have best agreement data.