Figure 5.

The deviations between the predicted and experimental ¹¹B NMR chemical shifts of molecules listed in Table 4. (a) Isotropic shielding constants were calculated with methods 5 and 7 with the SMD model and were converted to chemical shifts with the scaling factors of the SMD set listed in Table 1. The RMSD value is marked by the dash. (b) Isotropic shielding constants were calculated with method 5 and 7 with the CPCM model and were converted to chemical shifts with the scaling factors of the CPCM set listed in Table 1. The RMSD value is marked by the dash line.