title: Benchmarking the lithium-thiophene complex.
abstract: 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).
authors.affiliation: Institut für Nanotechnologie, Karlsruher Institut für Technologie, Campus Nord, Postfach 3640, 76021 Karlsruhe, Germany. michael.harding@kit.edu
authors.forename: Michael E
authors.initials: ME
authors.lastname: Harding
authors.forename: Wim
authors.initials: W
authors.lastname: Klopper
mesh_terms: D008094:Lithium / Q000737:chemistry*; D009942:Organometallic Compounds / Q000737:chemistry*; D011789:Quantum Theory; D013876:Thiophenes / Q000737:chemistry*
chemical_list: D009942:Organometallic Compounds; D013876:Thiophenes; D008094:Lithium