Abstract
A composite theoretical method for accurate thermochemical kinetics, G3X-K, is described. This method is accurate to around 0.5kcalmol−1 for barrier heights and 0.8kcalmol−1 for enthalpies of formation. G3X-K is a modification of G3SX theory using the M06-2X density functional for structures and zero-point energies and parameterized for a test set of 223 heats of formation and 23 barrier heights. A reduced perturbation-order variant, G3X(MP3)-K, is also developed, providing around 0.7kcalmol−1 accuracy for barrier heights and 0.9kcalmol−1 accuracy for enthalpies, at reduced computational cost. Some opportunities to further improve Gn composite methods are identified and briefly discussed.
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