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À propos de : The Singlet−Triplet Gap in Trimethylenmethane and the Ring-Opening ofMethylenecyclopropane: A Multireference Brillouin−Wigner Coupled Cluster Study        

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  • The Singlet−Triplet Gap in Trimethylenmethane and the Ring-Opening ofMethylenecyclopropane: A Multireference Brillouin−Wigner Coupled Cluster Study
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  • We performed an ab initio study of the singlet−triplet gap in trimethylenmethane (TMM) and of the ring-opening of methylenecyclopropane by the multireference BWCC method. Since the singlet states of TMMand intermediates between TMM and methylenecyclopropane have a strong multiconfigurational character,it is necessary to use a multireference method. The cc-pVDZ and cc-pVTZ basis sets were used. We comparedour results with experiments, where available, and with previous calculations performed by MCSCF andspin-flip coupled-cluster-type methods.
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