Palavra-chave: PSEUDOPOTENTIAL

G3(MP2)//B3 THEORY METODO G3 MÉTODOS COMPOSTOS MONOCARBOXYLIC ACIDS BASIS SET C6H6BR- CCSD(T) G3(MP2)//B3 TIN AND ANTIMONY COMPOUNDS COMPOSITE THEORY TELURIUM COMPOUNDS SPECTROSCOPIC PROPERTIES MÉTODO DA COORDENADA GERADORA GAUSSIAN BASIS SET ELECTRON AFFINITY GAUSSIAN 3 GENERATOR COORDINATE METHOD ENTHALPY OF FORMATION IONIZATION POTENTIAL PROPRIEDADES ATÔMICAS E MOLECULARES G4 THEORY G3(MP2)-CEP THEORY VALENCE BASIS SET THERMOCHEMICAL PROPERTIES G3 THEORY G3X(CCSD) SOLVENT EFFECT G3CEP THEORY W1 THEORY G3X THEORY G3(MP2)//B3-CEP UNIVERSAL BASIS SET AB INITIO AB INITIO CALCULATIONS PROTON AFFINITY INTERNAL ROTATIONAL BARRIER EXTRAPOLATION FORMULA ISOMERIC IONS COMPOSITE METHODS DENSITY FUNCTIONAL THEORY ENTALPIA DE FORMAÇÃO PKA AB INITIO CALCULATION