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Composite methods adapted to the ONIOM approach were used in the description of proton (PA) and electron (EA) affinities for a group of 50 molecules (alcohols, ketones, radicals and alkenes). The electronic energy was described considering the scaling ZPE (&#955;) and higher level (HLC) corrections. The optimal value for &#955; was obtained from the PA data. The EA calculations were used for optimization of the terms in HLC. Different performances of exchange-correlation functionals were considered. The methodology ONIOM2(QCISD(T)/6-311++G(2dF,p):HF/6-31G(d))//ONIOM2(B3LYP/6-31G(d):HF/6-31G(d)) provided the smallest median absolute deviation (MAD) for PA and EA, 5.38 kJ mol-1 and 0.11 eV, respectively, in comparison to the experimental data.Métodos compostos adaptados ao método ONIOM foram utilizados no cálculo teórico de afinidades por próton (PA) e eletrônica (EA) para um grupo de 50 moléculas (álcoois, cetonas, radicais e alcenos). A energia eletrônica foi descrita considerando-se o escalonamento de ZPE (&#955;) e a correção de alto nível (HLC). O valor ótimo para &#955; foi obtido através dos dados de PA. Os cálculos de EA foram utilizados na otimização dos termos presentes em HLC. Foram explorados diferentes tipos de funcionais de troca-correlação. A metodologia ONIOM2(QCISD(T)/6-311++G(2dF,p):HF/6-31G(d))//ONIOM2(B3LYP/6-31G(d):HF/6-31G(d)) forneceu os menores desvios absolutos médios para PA e EA, 5,38 kJ mol-1 e 0,11 eV, respectivamente, em comparação com dados experimentais

Theoretical study of thermochemical properties using composite methods adapted to ONIOM