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

Table 4. ¹³C NMR MAE_ΔΔδ Values Related to the Accounted Comparison Alignments Considering calc_2a calc_2b calc_2c calc_2d Fixed Sequence and all the Possible 24 Combinations Considering exp_2a, exp_2b, exp_2c, and exp_2d Sets of Data^a.

The correct comparison alignments are highlighted in green, showing their top-ranked positions also accounting different functional/basis set combinations.

Considering calc_2a calc_2b calc_2c and calc_2d starting fixed sequence related to the calculated sets of data.

Table 4. 13C NMR MAEΔΔδ Values Related to the Accounted Comparison Alignments Considering calc_2a calc_2b calc_2c calc_2d Fixed Sequence and all the Possible 24 Combinations Considering exp_2a, exp_2b, exp_2c, and exp_2d Sets of Dataa.

Table 4. ¹³C NMR MAE_ΔΔδ Values Related to the Accounted Comparison Alignments Considering calc_2a calc_2b calc_2c calc_2d Fixed Sequence and all the Possible 24 Combinations Considering exp_2a, exp_2b, exp_2c, and exp_2d Sets of Data^a.