Ground states of molecules. 39. MNDO results for molecules containing hydrogen, carbon, nitrogen, and oxygen

Abstract

Heats of formation, molecular geometries, ionization potentials, and dipole moments are calculated by the MNDO method for a large number of molecules. The MNDO results are compared with the corresponding MIND0/3 results on a statistical basis. For the properties investigated, the mean absolute errors in MNDO are uniformly smaller than those in MINDO/3 by a factor of about 2. Major improvements of MNDO over MINDO/3 are found for heats of formation of unsaturated systems and molecules with NN bonds, for bond angles, for higher ionization potentials, and for dipole moments of compounds with heteroatoms.