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- W2009574238 abstract "The application of Boys–Bernardi's function counterpoise procedure to correct for the basis set superposition error when computing barrier heights associated with transition structures using well-balanced basis sets is analyzed in detail. It is shown that Emsley et al.’s formulation of the counterpoise method including the fragment relaxation terms may involve considerable errors when the relative orientation of the reference fragments is very different in the two chemical species defining the energy barrier." @default.
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- W2009574238 title "On the use of the Boys–Bernardi function counterpoise procedure to correct barrier heights for basis set superposition error" @default.
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- W2009574238 doi "https://doi.org/10.1016/s0166-1280(00)00681-3" @default.
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