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Table 1 Average descriptors J I , J A , J HL , \(J_{\chi }\), \(J_{\eta }\), \(J_{\omega }\), \(J_{D1}\), \(J_{\omega ^{+}}\), \(J_{\omega ^{-}}\), \(J_{\Delta \omega ^{\pm }}\) and \(J_{D2}\)  for the acetaldehyde, acetol, acetone, arabinose, glucose, d-glyceraldehyde, glycolaldehyde, glyoxal, l-glyceraldehyde, methylglyoxal and ribose molecules calculated with the M11, M11L, MN12L, MN12SX, N12, N12SX, SOGGA11 and SOGGA11X density functionals and the Def2TZVP basis set using water as as solvent simulated with the SMD parametrization of the IEF-PCM model

From: A conceptual DFT study of the molecular properties of glycating carbonyl compounds

  J I J A J HL \(J_{\chi }\) \(J_{\eta }\) \(J_{\omega }\) \(J_{D1}\) \(J_{\omega ^{-}}\) \(J_{\omega ^{+}}\) \(J_{\Delta \omega ^{\pm }}\) \(J_{D2}\)
M11 2.72 2.83 3.93 0.08 5.55 1.01 5.66 1.70 1.65 3.35 4.11
M11L 0.46 0.30 0.56 0.08 0.77 0.31 0.86 0.53 0.61 1.14 1.40
MN12L 0.37 0.26 0.46 0.06 0.63 0.22 0.69 0.37 0.43 0.80 0.98
MN12SX 0.17 0.18 0.26 0.04 0.35 0.11 0.37 0.19 0.19 0.38 0.47
N12 0.65 0.67 0.94 0.08 1.32 0.72 1.56 1.35 1.34 2.70 3.31
N12SX 0.05 0.14 0.15 0.05 0.17 0.09 0.21 0.19 0.14 0.33 0.41
SOGGA11 0.72 1.12 1.40 0.31 1.84 1.00 2.22 1.98 1.79 3.77 4.63
SOGGA11X 1.24 1.21 1.73 0.05 2.45 0.58 2.53 1.00 1.01 2.01 2.46