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A geometry optimization of the PPB octamer carried out at the MP2/6-311G(d) level leads to a Δr in very good agreement with the MP2/ 6-31G(d) Δr: the difference is only 0.002 Å. This tends to show that 6-31G(d) is a suitable basis set for studying PPB.
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The usual convention for describing the computation method is used: the method for evaluating the β//scheme for optimizing the geometry.
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B(H2)-P(H3).
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0942292337
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From MP2/6-31G(d)//MP2/6-31G(d) calculations performed on the TC conformers of PP.
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