Palavra-chave: AB INITIO CALCULATIONS

C6H4X- (X=F,CL,BR,I) G3 THEORY BASIS SET DESIGN SOLID SYSTEMS STRUCTURE AND STABILITY MECHANICAL PROPERTIES GENERATOR COORDINATE METHOD CCSD(T) GERMANIUN SPECIES PROTON AFFINITY QUANTUM SIMULATIONS COMPOSITE METHODS DENSITY FUNCTIONAL THEORY X-RAY DIFFRACTION EXPERIMENTAL AND THEORICATICAL CHARACTERIZATION APLICATION IN ATOMS SO2N- METHALLYL DERIVATIVES ANIONS ELECTRON AFFINITY GAS PHASE PROPERTIES GERMANIUN PROTON AFFINITIES SPECTROSCOPIC PROPERTIES CARBON ALLOTROPE INFRARED SPECTROSCOPY ELECTRONIC PROPERTIES COUPLING CONSTANTS MÉTODOS QUÂNTICOS SEMI EMPÍRICOS FUNÇÃO DE BASE ADSORPTION MOLECULAR DYNAMICS DFT FUNCOES DE BASE DE SLATER FUNCAO PESO CORRELAÇÃO ESTRUTURA-ATIVIDADE PÁLADIO PSEUDOPOTENTIAL ORGANIC MECHANISM CATALYTIC SURFACE ELECTRONEGATIVITIES ION MOLECULE REACTION STRUCTURAL PROPERTIES NMR SPECTROSCOPY GROUP 14 TO 17 HYDRIDES PHENOL NITRATION CONFORMATIONAL ANALYSIS STILLE REACTION BASIS SETS PHOTOELECTRON SPECTROSCOPY THERMOCHEMICAL PROPERTIES HCN...HCN ARYLBORONIC ACIDS