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The parameters for THF were used since these have been determined with significantly better accuracy than the corresponding parameters for diglyme. Calculations on the small model system in Figure 11 (L, CO) using parameters for diglyme (ε, 7.0, ρ, 0.94) gave results which were within 1 kJ/mol of the ones obtained with the parameters for THF
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The parameters for THF were used since these have been determined with significantly better accuracy than the corresponding parameters for diglyme. Calculations on the small model system in Figure 11 (L = CO) using parameters for diglyme (ε = 7.0, ρ = 0.94) gave results which were within 1 kJ/mol of the ones obtained with the parameters for THF.
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