Palavra-chave: COMPOSITE METHODS

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