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Theoretical computation of the binding energy of BH3NH3, a difficult case

机译:Theoretical computation of the binding energy of BH3NH3, a difficult case

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The reaction energy Dgr;Efor BH3+NH3rarr;BH3NH3is investigated by means of large scaleabinitiocalculations using extended basis sets and highly correlated wave functions. The results for Dgr;Eas obtained in the usual way or by the counterpoise method reveal serious basis saturation problems if an accuracy of 1 kcal/mol is desired for Dgr;E.

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