Fermi contact term 6 Nuclear magnetic resonance 6 Spin dynamics 6 Spin-spin coupling constants 6 Hyperconjugative interactions 4 Natural bond orbital 4 Sulfur compounds 4 AS models 2 Accurate prediction 2 Algorithms 2 Amino acids 2 Basis sets 2 Chemical bonds 2 Complexation 2 Computational precision 2 Conceptual analysis 2 Correlation coefficient 2 Coupling constants 2 Couplings 2 DFT studies 2 DFT/B3LYP 2 Data sets 2 Electronic factors 2 Electronic origins 2 Equilibrium configuration 2 Equilibrium geometries 2 Experiments 2 Fermi contact 2 Fermi contact terms 2 Fermi holes 2