Couplings 4 DFT/B3LYP Equilibrium geometries 4 Protons 4 Vibrational contributions 4 Vicinal coupling constants 4 Accurate prediction 2 Acetylene 2 Basis sets 2 Complexation 2 Computational precision 2 Correlation coefficient 2 Data sets 2 Equilibrium configuration 2 Ethane 2 Ethylene 2 Fermi contact term 2 Fourier series 2 Geometry 2 Karplus equation 2 Lighting 2 Molecular geometries 2 Norbornane 2 Normal coordinate 2 Nuclear coordinates 2 Numerical precision 2 Proton coupling 2 Proton-proton coupling constants 2 Second derivatives 2 Standard deviation 2