A comparison of the accuracy of different functionals

Abstract The errors in the computed geometries, zero-point energies, and atomization energies of molecules containing only first and second row atoms are compared for several levels of theory, including Hartree-Fock, second-order Moller-Plesset perturbation theory (MP2), and density functional theory (DFT) using five different functionals, including two hybrid functionals. The 6-31G ∗ and 6-311 + G(3df, 2p) basis sets are used. Overall, the B3LYP hybrid functional yields the best results.

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