Paper  doi  bibtex   

@article{gruden_benchmarking_2017,
	title = {Benchmarking density functional tight binding models for barrier heights and reaction energetics of organic molecules},
	volume = {38},
	issn = {1096-987X},
	url = {http://dx.doi.org/10.1002/jcc.24866},
	doi = {10.1002/jcc.24866},
	number = {25},
	journal = {Journal of Computational Chemistry},
	author = {Gruden, Maja and Andjeklović, Ljubica and Jissy, Akkarapattiakal Kuriappan and Stepanović, Stepan and Zlatar, Matija and Cui, Qiang and Elstner, Marcus},
	year = {2017},
	keywords = {DFTB, barrier heights, reaction energies, transition state optimization},
	pages = {2171--2185},
}