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Study of correlation effects in the calculation of heats of reactions.

par Breuletx, J.;Liévin, Jacques
Référence Journal of molecular structure. Theochem, 93, C, page (341-345)
Publication Publié, 1983

Article révisé par les pairs

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Résumé :

A simplified method of correlation energy calculation has been recently proposed (ref. 1-2). This method, which was shown to give good reaction heats where H.F. calculation fails (dissociations) is tested here in the calculation of reaction heats for which the H.F. approximation gives good results. © 1983.