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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.
