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Table A.I lists some, but by no means all, of the experimental conformational energies that are available for the comparisons in Set 1. It also lists experimental uncertainties (a few of which we estimated from data in the original report), indicates the type of quantity measured, and specifies the method used. When two or more experimental values are listed, the first is used in the comparisons of conformational energies made in this paper. As will be noted, in a few instances we have chosen a different experimental value than the one we employed in our earlier work.1 We also wish to point out that our earlier paper cited previous theoretical papers as the basis for the listed values, whereas we now give citations to the original literature. For conformational Set 2, we adopted the experimental values cited by Gundertofte2 without further examination.

j. comput. chem.

MMFF VII. Characterization of MMFF94, MMFF94s, and other widely available force fields for conformational energies and for intermolecular-interaction energies and geometries