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Benchmarking the Lithium–Thiophene Complex
Author(s) -
Harding Michael E.,
Klopper Wim
Publication year - 2013
Publication title -
chemphyschem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.016
H-Index - 140
eISSN - 1439-7641
pISSN - 1439-4235
DOI - 10.1002/cphc.201200834
Subject(s) - counterpoise , thiophene , lithium (medication) , benchmarking , binding energy , coupled cluster , confidence interval , diagonal , chemistry , computational chemistry , physics , quantum mechanics , atomic physics , molecule , mathematics , density functional theory , statistics , organic chemistry , geometry , medicine , marketing , business , endocrinology , basis set
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 .