A. J CC Calculations in Fixed Structures (Set 1). J CC calculations were performed on single fixed structures 1 c -5 c (the superscript ''c'' denotes an in silico structure in a conformation identical to that found in the crystal structure of the corresponding compound). X-ray crystal structures of 1 1,2 , 2 1,2 , 1 , 2 , 3 1,2 , 4 1,2 , and 5 1,2 were obtained and the Cartesian coordinates of each were used in the 1 J CC calculations. These structures were not geometry optimized prior to the 1 J CC calculations.