Table 2. The Performance of the Fitted Empirical Scaling Factors for the Eight Methods in Table 1.

method	R2a	RMSDb	RMSDc	R2a	RMSDb	RMSDc
	SMD			CPCM
1	0.9812	3.40	19.52	0.9813	3.38	19.41
2	0.9811	3.40	19.18	0.9812	3.40	19.07
3	0.9812	3.40	19.57	0.9813	3.39	19.45
4	0.9811	3.41	19.22	0.9812	3.40	19.11
5	0.9807	3.45	18.35	0.9803	3.48	18.32
5′d	0.9796	3.55	18.11	0.9818	3.34	18.49
6	0.9801	3.50	18.10	0.9800	3.50	17.99
7	0.9811	3.41	20.17	0.9815	3.37	20.06
7′d	0.9821	3.31	19.51	0.9832	3.21	19.45
8	0.9807	3.45	22.38	0.9808	3.44	22.30

^aR² is the coefficient of determination for the linear regression.

^bRMSD for the predicted chemical shifts of the boron-containing molecules in the database (see Table S1 in the Supporting Information) with respect to their respective experimental values (in ppm) with linear regression.

^cRMSD for the predicted chemical shifts of the boron-containing molecules in the database (see Table S1 in the Supporting Information) with respect to their respective experimental values (in ppm) without linear regression (using BF₃OEt₂ as reference).

^dImplicit solvent models (CPCM or SMD) were included in the optimization step.