Table 4. Experimental and Predicted ¹¹B NMR Chemical Shifts (in ppm) for Selected Boron Containing Molecules^a.

	Exp.b	5c	7d	5e	7f
		δpred.
1	72.2	67.32	67.89	68.22	67.94
2	81.1	76.99	81.02	78.67	81.83
3	40.0	37.88	38.83	38.38	38.76
4	72.0	66.94	66.90	67.82	66.90
5	65.3	61.98	64.78	62.80	64.77
6	55.2	51.21	51.06	51.88	51.02
7	33.0	32.72	31.82	33.14	31.74
8	31.6	31.76	33.38	32.17	33.29
9	30.8	32.31	32.69	32.73	32.60
10	67.6	61.37	64.30	62.18	64.30
11	28.1	30.43	25.27	30.85	25.16
12	62.7	59.53	62.98	60.32	62.97
13	45.3	43.30	45.44	43.86	45.39
14	21.3	21.10	17.71	21.37	17.59
15	3.0	3.51	1.23	3.52	1.06
16	2.7	3.07	0.86	3.11	0.72
17	–17.5	–17.29	–17.03	–17.41	–17.07
18	–16.6	–18.08	–17.92	–18.25	–18.10
19	–16.1	–12.91	–12.52	–13.19	–12.79
20	84	79.37	80.94	80.591	81.29
21	82.3	80.70	77.75	82.17	78.24

^aDetails of the calculations can be found in Tables S9 and S10 in the Supporting Information.

^bExperimental data.⁵⁰

^cThe difference between experimental values and calculated chemical shifts with the linear regression model by method 5 (the SMD set).

^dThe difference between experimental values and calculated chemical shifts with the linear regression model by method 7 (the SMD set).

^eThe difference between experimental values and calculated chemical shifts with the linear regression model by method 5 (the CPCM set).

^fThe difference between experimental values and calculated chemical shifts with the linear regression model by method 7 (the CPCM set).