The equilibrium geometry and the binding energy of the lithium-thiophene complex are determined by means of an accurate composite scheme. The scheme is based on approximate explicitly correlated coupled-cluster theory with single and double excitations extended by higher-level excitations. Core correlation effects as well as relativistic, diagonal Born-Oppenheimer, and counterpoise corrections are also taken into account. The best estimate of the binding energy amounts to D(e)=41.2 kJ mol(-1), with a 95% confidence interval of ±1.0 kJ mol(-1).
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Harding et al. (2012) studied this question.
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