TY  - JOUR
AU  - Gruden-Pavlović, Maja
AU  - Anđeklović, Ljubica
AU  - Jissy, Akkarapattiakal Kuriappan
AU  - Stepanović, Stepan
AU  - Zlatar, Matija
AU  - Cui, Qiang
AU  - Elstner, Marcus
PY  - 2017
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/2504
AB  - Density Functional Tight Binding (DFTB) models are two to three orders of magnitude faster than ab initio and Density Functional Theory (DFT) methods and therefore are particularly attractive in applications to large molecules and condensed phase systems. To establish the applicability of DFTB models to general chemical reactions, we conduct benchmark calculations for barrier heights and reaction energetics of organic molecules using existing databases and several new ones compiled in this study. Structures for the transition states and stable species have been fully optimized at the DFTB level, making it possible to characterize the reliability of DFTB models in a more thorough fashion compared to conducting single point energy calculations as done in previous benchmark studies. The encouraging results for the diverse sets of reactions studied here suggest that DFTB models, especially the most recent third-order version (DFTB3/3OB augmented with dispersion correction), in most cases provide satisfactory description of organic chemical reactions with accuracy almost comparable to popular DFT methods with large basis sets, although larger errors are also seen for certain cases. Therefore, DFTB models can be effective for mechanistic analysis (e.g., transition state search) of large (bio)molecules, especially when coupled with single point energy calculations at higher levels of theory.
PB  - Wiley, Hoboken
T2  - Journal of Computational Chemistry
T1  - Benchmarking density functional tight binding models for barrier heights and reaction energetics of organic molecules
VL  - 38
IS  - 25
SP  - 2171
EP  - 2185
DO  - 10.1002/jcc.24866
ER  - 

@article{
author = "Gruden-Pavlović, Maja and Anđeklović, Ljubica and Jissy, Akkarapattiakal Kuriappan and Stepanović, Stepan and Zlatar, Matija and Cui, Qiang and Elstner, Marcus",
year = "2017",
abstract = "Density Functional Tight Binding (DFTB) models are two to three orders of magnitude faster than ab initio and Density Functional Theory (DFT) methods and therefore are particularly attractive in applications to large molecules and condensed phase systems. To establish the applicability of DFTB models to general chemical reactions, we conduct benchmark calculations for barrier heights and reaction energetics of organic molecules using existing databases and several new ones compiled in this study. Structures for the transition states and stable species have been fully optimized at the DFTB level, making it possible to characterize the reliability of DFTB models in a more thorough fashion compared to conducting single point energy calculations as done in previous benchmark studies. The encouraging results for the diverse sets of reactions studied here suggest that DFTB models, especially the most recent third-order version (DFTB3/3OB augmented with dispersion correction), in most cases provide satisfactory description of organic chemical reactions with accuracy almost comparable to popular DFT methods with large basis sets, although larger errors are also seen for certain cases. Therefore, DFTB models can be effective for mechanistic analysis (e.g., transition state search) of large (bio)molecules, especially when coupled with single point energy calculations at higher levels of theory.",
publisher = "Wiley, Hoboken",
journal = "Journal of Computational Chemistry",
title = "Benchmarking density functional tight binding models for barrier heights and reaction energetics of organic molecules",
volume = "38",
number = "25",
pages = "2171-2185",
doi = "10.1002/jcc.24866"
}

Gruden-Pavlović, M., Anđeklović, L., Jissy, A. K., Stepanović, S., Zlatar, M., Cui, Q.,& Elstner, M.. (2017). Benchmarking density functional tight binding models for barrier heights and reaction energetics of organic molecules. in Journal of Computational Chemistry
Wiley, Hoboken., 38(25), 2171-2185.
https://doi.org/10.1002/jcc.24866

Gruden-Pavlović M, Anđeklović L, Jissy AK, Stepanović S, Zlatar M, Cui Q, Elstner M. Benchmarking density functional tight binding models for barrier heights and reaction energetics of organic molecules. in Journal of Computational Chemistry. 2017;38(25):2171-2185.
doi:10.1002/jcc.24866 .

Gruden-Pavlović, Maja, Anđeklović, Ljubica, Jissy, Akkarapattiakal Kuriappan, Stepanović, Stepan, Zlatar, Matija, Cui, Qiang, Elstner, Marcus, "Benchmarking density functional tight binding models for barrier heights and reaction energetics of organic molecules" in Journal of Computational Chemistry, 38, no. 25 (2017):2171-2185,
https://doi.org/10.1002/jcc.24866 . .