Palavra-chave: COMPOSITE METHODS

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