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HAL is a multidisciplinary open access archive for the deposit and dissemination of scientific research documents, whether they are published or not. The documents may come from teaching and research institutions in France or abroad, or from public or private research centers. L'archive ouverte pluridisciplinaire HAL, est destinée au dépôt et à la diffusion de documents scientifiques de niveau recherche, publiés ou non, émanant des établissements d'enseignement et de recherche français ou étrangers, des laboratoires publics ou privés.

Recently, with the development of calculators and numerical tools, quantum computations to explore the electronic, structural and dynamic properties of matter without resorting to experimental knowledge have seen increasing development. Thus, it is possible to perform ab-initio calculations with increasing precision and for increasingly larger systems. In the scientific literature, papers using ab-initio quantum computation for the prediction of formation enthalpies is more and more numerous. The aim of this paper is to develop a theoretical method to calculate standard enthalpy of formation in gas stat for organic compounds using group contribution technics (third-order group contribution method). For the establishment of this method, 750 molecules are used. In parallel with group contribution methods, this paper presents another approach to calculate gas-state formation enthalpies based on DFT method. The calculation involved 30 molecules with at least one ring from C3 to C13. Finally, DFT and group contribution results are compared.

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