. 2019 Jul 19;4(7):12385–12392. doi: 10.1021/acsomega.9b01566

Table 1. The Eight Methods Adopted for Calculating ¹¹B Isotropic Shielding Constants and the Fitted Empirical Scaling Parameters (Slope and Intercept) in THF.

			SMD^c		CPCM^d
method	geometry^a (opt & freq)	NMR^b (GIAO)	slope	intercept	slope	intercept
1	B3LYP/6-31+G(d,p)	mPW1PW91/6-311+G(2d,p)	–1.0869	106.19	–1.0851	106.02
2	B3LYP/6-311+G(2d,p)	mPW1PW91/6-311+G(2d,p)	–1.0877	106.40	–1.0867	106.25
3	B3LYP/6-31+G(d,p)	PBE0/6-311+G(2d,p)	–1.0959	106.32	–1.0941	106.15
4	B3LYP/6-311+G(2d,p)	PBE0/6-311+G(2d,p)	–1.0967	106.53	–1.0956	106.37
5	M062X/6-31+G(d,p)^g	mPW1PW91/6-311+G(2d,p)	–1.1050	106.67	–1.0903	106.65
5′	M062X/6-31+G(d,p)^g	mPW1PW91/6-311+G(2d,p)	–1.1170^e	107.52^e	–1.1386^f	107.76^f
6	M062X/6-311+G(2d,p)^g	mPW1PW91/6-311+G(2d,p)	–1.1014	106.94	–1.1003	106.79
7	B3LYP/cc-pVDZ	B3LYP/cc-pVDZ	–1.0104	110.96	–1.0078	110.79
7′	B3LYP/cc-pVDZ	B3LYP/cc-pVDZ	–1.0386^e	111.96^e	–1.0442^f	111.80^f
8	B3LYP/cc-pVTZ	B3LYP/cc-pVTZ	–1.0824	103.20	–1.0823	103.09

The geometry optimization and vibrational frequency calculations were performed with this method.

The GIAO calculations²⁴ were performed with this method together with the implicit solvent models in Gaussian 09.

The fitted empirical scaling factors (slope and intercept in eq 1) for the chemical shift calculations with the SMD model.³² The linear fitting is shown in Figure 1.

The fitted empirical scaling factors (slope and intercept in eq 1) for the chemical shift calculations with the CPCM model.³³ The linear fitting is shown in Figure S2 in the Supporting Information.

The fitted empirical scaling factors (slope and intercept in eq 1) for the chemical shift calculations with the SMD model included in the optimization step. The linear fitting can be seen in Figure S3 in the Supporting Information.

The fitted empirical scaling factors (slope and intercept in eq 1) for the chemical shift calculations with the CPCM model included in the optimization step. The linear fitting can be seen in Figure S3 in the Supporting Information.

int=ultrafine was included in all calculations with the M06 functionals.

Table 1. The Eight Methods Adopted for Calculating 11B Isotropic Shielding Constants and the Fitted Empirical Scaling Parameters (Slope and Intercept) in THF.

Table 1. The Eight Methods Adopted for Calculating ¹¹B Isotropic Shielding Constants and the Fitted Empirical Scaling Parameters (Slope and Intercept) in THF.