Figure shows a remarkable agreement between experimental and theoretical 1 JC-H coupling constants for these 64 molecules, with a good coefficient of determination (R 2 = 0.98). The calculated coupling constant 1 JC-H DFT can therefore be used to predict the expected experimental value 1 JC-H pred using formula (1). JC-H pred = (0.847 ± 0.017) * 1 JC-H DFT + 26.3 ± 3.7