Accuracy of Quantum Chemical Methods for Large Noncovalent Complexes
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11310%2F13%3A10191333" target="_blank" >RIV/00216208:11310/13:10191333 - isvavai.cz</a>
Alternative codes found
RIV/61388963:_____/13:00396173 RIV/61989592:15310/13:33148164
Result on the web
<a href="http://dx.doi.org/10.1021/ct400036b" target="_blank" >http://dx.doi.org/10.1021/ct400036b</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1021/ct400036b" target="_blank" >10.1021/ct400036b</a>
Alternative languages
Result language
angličtina
Original language name
Accuracy of Quantum Chemical Methods for Large Noncovalent Complexes
Original language description
We evaluate the performance of the most widely used wave function, density functional theory, and semiempirical methods for the description of noncovalent interactions in a set of larger, mostly dispersion-stabilized noncovalent complexes (the L7 data set). The methods tested include MP2, MP3, SCS-MP2, SCS(MI)-MP2, MP2.5, MP2.X, MP2C, DFT-D, DFT-D3 (B3-LYP-D3, B-LYP-D3, TPSS-D3, PW6B95-D3, M06-2X-D3), and M06-2X, and semiempirical methods augmented with dispersion and hydrogen bonding corrections: SCC-DFTB-D, PM6-D, PM6-DH2, and PM6-3H4. The test complexes are the octadecane dimer, the guanine trimer, the circumcoronene center dot center dot center dot adenine dimer, the coronene dimer, the guanine-cytosine dimer, the circumcoronene center dot center dot center dot guanine-cytosine dimer, and an amyloid fragment trimer containing phenylalanine residues. The best performing method is MP2.5 with relative root-mean-square deviation (rRMSD) of 4%. It can thus be recommended as an alternati
Czech name
—
Czech description
—
Classification
Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
CF - Physical chemistry and theoretical chemistry
OECD FORD branch
—
Result continuities
Project
Result was created during the realization of more than one project. More information in the Projects tab.
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2013
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Journal of Chemical Theory and Computation
ISSN
1549-9618
e-ISSN
—
Volume of the periodical
9
Issue of the periodical within the volume
8
Country of publishing house
GB - UNITED KINGDOM
Number of pages
11
Pages from-to
3364-3374
UT code for WoS article
000323193500011
EID of the result in the Scopus database
—