Molecular geometries Complexation 4 Couplings 4 Molecular structure 4 Organometallics 4 Protons 4 Quantum chemistry 4 Vicinal coupling constants 4 Ab initio calculations 2 Accurate prediction 2 Alkanethiol molecules 2 Basis sets 2 Benzene 2 Calculations 2 Compact monolayers 2 Computational geometry 2 Computational precision 2 Correlation coefficient 2 Covalently bonded 2 Cyclohexanes 2 DFT/B3LYP 2 Data acquisition 2 Data sets 2 Density functional theory 2 Electroactive self-assembled monolayers 2 Electronic device 2 Electronic structure 2 Equilibrium configuration 2 Equilibrium geometries 2 Ethane 2