@article{8756261,
  abstract     = {{Computationally obtaining structural parameters along a reaction coordinate is commonly performed with Kohn-Sham density functional theory which generally provides a good balance between speed and accuracy. However, CPU times still range from inconvenient to prohibitive, depending on the size of the system under study. Herein, the tight binding GFN2-xTB method [C. Bannwarth, S. Ehlert, S. Grimme, J. Chem. Theory Comput. 2019, 15, 1652] is investigated as an alternative to produce reasonable geometries along a reaction path, that is, reactant, product and transition state structures for a series of transformations involving gold complexes. A small mean error (1 kcal/mol) was found, with respect to an efficient composite hybrid-GGA exchange-correlation functional (PBEh-3c) paired with a double-zeta basis set, which is 2-3 orders of magnitude slower. The outlined protocol may serve as a rapid tool to probe the viability of proposed mechanistic pathways in the field of gold catalysis.}},
  author       = {{Leach, Isaac F. and Belpassi, Leonardo and Belanzoni, Paola and Havenith, Remco and Klein, Johannes E. M. N.}},
  issn         = {{1439-4235}},
  journal      = {{CHEMPHYSCHEM}},
  keywords     = {{BASIS-SETS,DISSOCIATIVE ADSORPTION,HARTREE-FOCK,ACCURATE,QUANTUM,THERMOCHEMISTRY,OPTIMIZATION,ACTIVATION,CHEMISTRY,CATALYSIS,computational chemistry,geometries,gold catalysis,mechanistic,pathways,xTB}},
  language     = {{eng}},
  number       = {{12}},
  pages        = {{1262--1268}},
  title        = {{Efficient computation of geometries for gold complexes}},
  url          = {{http://doi.org/10.1002/cphc.202001052}},
  volume       = {{22}},
  year         = {{2021}},
}

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