Benchmarking the Lithium–Thiophene Complex. Issue 4 (6th December 2012)

• Record Type: Journal Article
• Authors: Harding, Michael E.; Klopper, Wim
• Is Part Of: Chemphyschem. Volume 14:Issue 4(2013)
• Page Start: 708
• Page End: 715
• Publication Date: 2012-12-06
• Subjects: Chemistry, Physical and theoretical -- Periodicals; 541.05
• DOI: 10.1002/cphc.201200834
• Languages: English
• ISSNs: 1439-4235

Abstract

<abstract abstract-type="main" xml:lang="en"> <title>Abstract</title> <p>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 <italic>D</italic>_e=41.2 kJ mol⁻¹, with a 95 % confidence interval of ±1.0 kJ mol⁻¹.</p> </abstract>