Open Access
A look at the density functional theory zoo with the advanced GMTKN55 database for general main group thermochemistry, kinetics and noncovalent interactions
Тип публикации: Journal Article
Дата публикации: 2017-10-26
SCImago Q2
WOS Q2
БС2
SJR: 0.641
CiteScore: 5.3
Impact factor: 2.9
ISSN: 14639076, 14639084
PubMed ID:
29110012
Physical and Theoretical Chemistry
General Physics and Astronomy
Краткое описание
We present the updated and extended GMTKN55 benchmark database for more accurate and extensive energetic evaluation of density functionals and other electronic structure methods with detailed guidelines for method users.
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Goerigk L. et al. A look at the density functional theory zoo with the advanced GMTKN55 database for general main group thermochemistry, kinetics and noncovalent interactions // Physical Chemistry Chemical Physics. 2017. Vol. 19. No. 48. pp. 32184-32215.
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Goerigk L., Hansen A., Bauer C. A., Ehrlich S., Najibi A., Grimme S. A look at the density functional theory zoo with the advanced GMTKN55 database for general main group thermochemistry, kinetics and noncovalent interactions // Physical Chemistry Chemical Physics. 2017. Vol. 19. No. 48. pp. 32184-32215.
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TY - JOUR
DO - 10.1039/C7CP04913G
UR - https://doi.org/10.1039/C7CP04913G
TI - A look at the density functional theory zoo with the advanced GMTKN55 database for general main group thermochemistry, kinetics and noncovalent interactions
T2 - Physical Chemistry Chemical Physics
AU - Goerigk, Lars
AU - Hansen, Andreas
AU - Bauer, Christoph A
AU - Ehrlich, Stephan
AU - Najibi, Asim
AU - Grimme, Stefan
PY - 2017
DA - 2017/10/26
PB - Royal Society of Chemistry (RSC)
SP - 32184-32215
IS - 48
VL - 19
PMID - 29110012
SN - 1463-9076
SN - 1463-9084
ER -
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@article{2017_Goerigk,
author = {Lars Goerigk and Andreas Hansen and Christoph A Bauer and Stephan Ehrlich and Asim Najibi and Stefan Grimme},
title = {A look at the density functional theory zoo with the advanced GMTKN55 database for general main group thermochemistry, kinetics and noncovalent interactions},
journal = {Physical Chemistry Chemical Physics},
year = {2017},
volume = {19},
publisher = {Royal Society of Chemistry (RSC)},
month = {oct},
url = {https://doi.org/10.1039/C7CP04913G},
number = {48},
pages = {32184--32215},
doi = {10.1039/C7CP04913G}
}
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MLA
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Goerigk, Lars, et al. “A look at the density functional theory zoo with the advanced GMTKN55 database for general main group thermochemistry, kinetics and noncovalent interactions.” Physical Chemistry Chemical Physics, vol. 19, no. 48, Oct. 2017, pp. 32184-32215. https://doi.org/10.1039/C7CP04913G.
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