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

Table 2. ¹³C NMR MAE_ΔΔδ Values Related to the Accounted Comparison Alignments Considering calc_1a calc_1b calc_1c calc_1d Fixed Sequence and All Possible 24 Combinations Considering exp_1a, exp_1b, exp_1c, and exp_1d 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_1a calc_1b calc_1c and calc_1d starting fixed sequence related to the calculated sets of data.

Table 2. 13C NMR MAEΔΔδ Values Related to the Accounted Comparison Alignments Considering calc_1a calc_1b calc_1c calc_1d Fixed Sequence and All Possible 24 Combinations Considering exp_1a, exp_1b, exp_1c, and exp_1d Sets of Dataa.

Table 2. ¹³C NMR MAE_ΔΔδ Values Related to the Accounted Comparison Alignments Considering calc_1a calc_1b calc_1c calc_1d Fixed Sequence and All Possible 24 Combinations Considering exp_1a, exp_1b, exp_1c, and exp_1d Sets of Data^a.