Ground States of Molecules. 39. MNDO Results for Molecules Containing Hydrogen, 
Carbon, Nitrogen, and Oxygen

Dewar, Michael J. S.; Thiel, Walter

doi:10.1021/ja00457a005

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Ground States of Molecules. 39. MNDO Results for Molecules Containing Hydrogen, Carbon, Nitrogen, and Oxygen

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引用

Dewar, M. J. S., & Thiel, W. (1977). Ground States of Molecules. 39. MNDO Results for Molecules Containing Hydrogen, Carbon, Nitrogen, and Oxygen. Journal of the American Chemical Society, 99(15), 4907-4917. doi:10.1021/ja00457a005.

引用: https://hdl.handle.net/11858/00-001M-0000-0029-01F8-5

要旨

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.