File Name : fig. s1.tif

Caption : fig. s1 comparison of four distinct functionals (b3lyp, camb3lyp, wb97xd, and mpw1pw91) using 6-
31g(d,p) level of theory


File Name : fig. s2.tif

Caption : fig. s2 optimized geometries of reference sm-r and all designed molecules 

File Name : fig. s3.tif

Caption : fig. s3 reduced density gradient plots for the reference and designed donor molecules