. 2023 Sep 22;8(39):35937–35955. doi: 10.1021/acsomega.3c03790

Table 1. Reported and Calculated Value of λ_max of the R at Various Basis Sets.

DFT functionals	DFT calculated values λ_max (nm)	reported value λ_max (nm)
R		380
B3LYP	367.38
CAM-B3LYP	304.35
M062X	313.39
MPW1PW91	353.68
ωB97XD	300.39

Table 1. Reported and Calculated Value of λmax of the R at Various Basis Sets.