aThis work, bFrom Ref [2]
Very good correlations were found in the bond distances and in the bond angles with RMSD values of 0.018 Å and 0.49-0.41º, respectively while the higher differences originate in the dihedral angles. For the S(-) form of CQ, the RMSD values for dihedral angles is 34.5º while for the R(+) form in both media it slightly increases to 45.9/45.5º. These results indicate that those optimized structures of two forms of CQ can be used to perform the vibrational analysis and to obtain better force fields for both species.