. 2020 Jan 21;85(5):3297–3306. doi: 10.1021/acs.joc.9b03129

Table 3. ¹³C NMR MAE Values and DP4+ Probabilities Computed for the Three Functional/Basis Set Combinations Accounted in This Study Related to Compounds 2a–2d^a.

The correct/incorrect correspondence between experimental and calculated data are highlighted in green and orange, respectively.

B97-2/cc-pVTZ functional/basis set combination cannot be set in the calculation of DP4+ probability.

Table 3. 13C NMR MAE Values and DP4+ Probabilities Computed for the Three Functional/Basis Set Combinations Accounted in This Study Related to Compounds 2a–2da.