Palavra-chave: PSEUDOPOTENTIAL

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