Journal of chemical theory and computation

Comprehensive benchmark of association (free) energies of realistic host–guest complexes

R Sure, S Grimme

Index: Ohlendorf, Gabi; Mahler, Christian W.; Jester, Stefan-S.; Schnakenburg, Gregor; Grimme, Stefan; Hoeger, Sigurd Angewandte Chemie - International Edition, 2013 , vol. 52, # 46 p. 12086 - 12090 Angew. Chem., 2013 , vol. 125, # 46 p. 12308 - 12312,5

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Citation Number: 22

Abstract

The S12L test set for supramolecular Gibbs free energies of association Δ G a (Grimme, S. Chem. Eur. J. 2012, 18, 9955− 9964) is extended to 30 complexes (S30L), featuring more diverse interaction motifs, anions, and higher charges (− 1 up to+ 4) as well as larger