Semiempirical quantum chemical evaluation of thermodynamic and molecular properties of acyclic and aromatic compounds

By the semiempirical all-valence MNDO, AM1 and PM3 methods, standard values of entropy, heats and Gibbs energies of formation, first ionization potent ials and dipole moments of the molecules have been computed for the compoun ds CH3X (X = H, CH3, SiH3, GeH3, SnH3, CH = CH2, C6H5, CCH, CHO, COCH3, COO H, CN, NH2, PH2, AsH2, OH, SH, SOCH3, SO2CH3, OCN, NCO, SCN, NCS, NC, NO2, F, CI, Br, I); n-C5H11X (X= H, CH3, OH, NO2, F, CI, Br, I); C6H5X (X = H, C H=CH2, C6H5, CCH, CHO, COCH3, COOH, CN, NH2, PK, OH, SH, SeH, SO2H, SO2CH3, SO3H, NCO, SCN, SeCN, NCS, C, NO, NO2, F, CI, Br, I). Linear dependences P -exper = bP(theor) (where P is any of the mentioned properties) have been s tated. Deviations from the above correlations have been noted.