PREDICTION OF METHYL C-H BOND-DISSOCIATION ENERGIES BY DENSITY-FUNCTIONAL THEORY CALCULATIONS

Bond dissociation energies [E-D298(R-H)=Delta(r)H(298)degrees] for a s eries of 15 substituted methane derivatives have been determined by de nsity functional theory (DFT) calculations using the B3LYP functionals on the 6-31G(d,p) basis set, The averages of the experimental data we re satisfactorily reproduced with a mean (signed) error of -0.2 kcal m ol(-1) (1 cal = 4.184 J) and an rms deviation of 2.2 kcal mol(-1).