@article{bursch_structure_2019,
	title = {Structure {Optimisation} of large {Transition} {Metal} {Complexes} with extended {Tight}-{Binding} {Methods}},
	volume = {0},
	issn = {1433-7851},
	url = {https://doi.org/10.1002/anie.201904021},
	doi = {10.1002/anie.201904021},
	abstract = {Large transition metal complexes are used in numerous areas of chemistry. Computer-aided theoretical investigations of such complexes are limited by the sheer size of real systems often consisting of hundreds to thousands of atoms. Accordingly, the development and thorough evaluation of fast semi-empirical quantum chemistry methods, which are universally applicable for a large part of the periodic table, is indispensable. Here we report on the capability of the recently developed GFNn-xTB method family for full quantum mechanical geometry optimisation of medium to very large transition metal complexes and organometallic supramolecular structures. The results for a specially compiled benchmark set of 145 diverse closed-shell transition metal complex structures for all metals up to Hg are presented. Further the GFNn-xTB method family is tested on three established benchmark sets regarding reaction energies and barrier-heights of organometallic reactions.},
	number = {ja},
	journal = {Angewandte Chemie International Edition},
	author = {Bursch, Markus and Neugebauer, Hagen and Grimme, Stefan},
	month = may,
	year = {2019},
	note = {Publisher: John Wiley \& Sons, Ltd},
	keywords = {geometry optimisation, GFN-xTB, semi-empirics, tig},
}

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