Palavra-chave: COMPOSITE METHODS

G3(MP2)//B3 THEORY MONOCARBOXYLIC ACIDS SELECTIVE SCALING BASIS SET STUTTGART/DRESDEN PSEUDOPOTENTIAL TIN AND ANTIMONY COMPOUNDS TRANSITION METAL DIELS-ALDER MECHANISM ENTHALPIES OF FORMATION KINETIC AND THERMODYNAMIC COMPETITION PSEUDOPOTENTIAL TAYLOR SERIES FORMULAS SPECTROSCOPIC PROPERTIES EMPIRICAL CORRECTIONS COMPUTATIONAL METHODS CARBOXILIC ACIDS PSEUDOPOTENTIALS ENTHALPY OF FORMATION ANHARMONICITY EXTRAPOLATION FORMULAS INTERNAL REACTION COORDINATE G4 THEORY THERMOCHEMICAL PROPERTIES PSEUDOPOTENCIAL G3 THEORY CBS-QB3 SOLVENT EFFECT W1 THEORY G3CEP THEORY G3X THEORY NEURAL NETWORK ELECTRON CORRELATION EFFECT G3(MP2)//B3-CEP NUMERICAL DERIVATIVES BASIS SET EFFECT ALCOHOLS AB INITIO CALCULATIONS EXTRAPOLATION FORMULA B3LYP INTERNAL ROTATIONAL BARRIER NUMERICAL METHODS VIBRATIONAL SCALING FACTOR IONIZATION ENERGIES DENSITY FUNCTIONAL THEORY CLASSIFICATION MODEL PKA