Matches in SemOpenAlex for { <https://semopenalex.org/work/W2050178082> ?p ?o ?g. }
- W2050178082 endingPage "3452" @default.
- W2050178082 startingPage "3444" @default.
- W2050178082 abstract "The performances of two double hybrids, namely B2PLYP and PBE0-DH, are tested over the large GMNTK30 benchmark and compared with the results obtained with the related global hybrids, B3LYP and PBE0 with the aim of defining if there is still room for the development on nonparametrized functionals at DH level. Beyond the intrinsic interest in figures, these functionals' pairs are chosen as representative of the parametrized (B2PLYP/B3LYP) and parameter-free (PBE0-DH/PBE0) approaches to density functional theory. The obtained results show that the behavior of the double hybrids in general parallel the performances of the corresponding global hybrids, thus showing that either using a parametrized or using a nonparameterized approach to design new double hybrids, the performances are generally ameliorated with respect to the corresponding global hybrids. Nevertheless, the accuracy of B2PLYP is still higher than that of PBE0-DH, especially for thermochemistry. Albeit a link between performances and functional physics is difficult to extricate, it could be argued that this last result is not surprising since both B3LYP and B2PLYP are tuned on this last property." @default.
- W2050178082 created "2016-06-24" @default.
- W2050178082 creator A5023020919 @default.
- W2050178082 creator A5063417271 @default.
- W2050178082 creator A5069821016 @default.
- W2050178082 creator A5071031145 @default.
- W2050178082 creator A5085351638 @default.
- W2050178082 date "2013-07-12" @default.
- W2050178082 modified "2023-10-16" @default.
- W2050178082 title "Is There Still Room for Parameter Free Double Hybrids? Performances of PBE0-DH and B2PLYP over Extended Benchmark Sets" @default.
- W2050178082 cites W1967367851 @default.
- W2050178082 cites W1970292201 @default.
- W2050178082 cites W1971755381 @default.
- W2050178082 cites W1973403327 @default.
- W2050178082 cites W1974673082 @default.
- W2050178082 cites W1976414617 @default.
- W2050178082 cites W1979534713 @default.
- W2050178082 cites W1980141609 @default.
- W2050178082 cites W1980151421 @default.
- W2050178082 cites W1981253739 @default.
- W2050178082 cites W1982044891 @default.
- W2050178082 cites W1982356449 @default.
- W2050178082 cites W1983656816 @default.
- W2050178082 cites W1984306205 @default.
- W2050178082 cites W1988091937 @default.
- W2050178082 cites W1989106520 @default.
- W2050178082 cites W1991029075 @default.
- W2050178082 cites W1993077801 @default.
- W2050178082 cites W1993180382 @default.
- W2050178082 cites W2000500972 @default.
- W2050178082 cites W2007045536 @default.
- W2050178082 cites W2008423326 @default.
- W2050178082 cites W2012982996 @default.
- W2050178082 cites W2015183637 @default.
- W2050178082 cites W2016384526 @default.
- W2050178082 cites W2017488631 @default.
- W2050178082 cites W2017956449 @default.
- W2050178082 cites W2021767732 @default.
- W2050178082 cites W2023271753 @default.
- W2050178082 cites W2028349752 @default.
- W2050178082 cites W2032021084 @default.
- W2050178082 cites W2040433970 @default.
- W2050178082 cites W2042289199 @default.
- W2050178082 cites W2044163988 @default.
- W2050178082 cites W2046242051 @default.
- W2050178082 cites W2049408472 @default.
- W2050178082 cites W2052497365 @default.
- W2050178082 cites W2053415214 @default.
- W2050178082 cites W2053539299 @default.
- W2050178082 cites W2063589866 @default.
- W2050178082 cites W2064142965 @default.
- W2050178082 cites W2065862473 @default.
- W2050178082 cites W2066057880 @default.
- W2050178082 cites W2066101367 @default.
- W2050178082 cites W2068918072 @default.
- W2050178082 cites W2069080629 @default.
- W2050178082 cites W2071085919 @default.
- W2050178082 cites W2075023868 @default.
- W2050178082 cites W2075246402 @default.
- W2050178082 cites W2077528747 @default.
- W2050178082 cites W2080864929 @default.
- W2050178082 cites W2083622242 @default.
- W2050178082 cites W2084515899 @default.
- W2050178082 cites W2085765296 @default.
- W2050178082 cites W2086830359 @default.
- W2050178082 cites W2086957099 @default.
- W2050178082 cites W2090050086 @default.
- W2050178082 cites W2092157292 @default.
- W2050178082 cites W2095100262 @default.
- W2050178082 cites W2096747776 @default.
- W2050178082 cites W2099629334 @default.
- W2050178082 cites W2111004309 @default.
- W2050178082 cites W2111705896 @default.
- W2050178082 cites W2116502442 @default.
- W2050178082 cites W2119079616 @default.
- W2050178082 cites W2125794794 @default.
- W2050178082 cites W2127887268 @default.
- W2050178082 cites W2141809840 @default.
- W2050178082 cites W2158731728 @default.
- W2050178082 cites W2160327204 @default.
- W2050178082 cites W2160425716 @default.
- W2050178082 cites W3023578579 @default.
- W2050178082 cites W3104541550 @default.
- W2050178082 cites W3127918431 @default.
- W2050178082 cites W4211092035 @default.
- W2050178082 cites W4251590878 @default.
- W2050178082 cites W4255955589 @default.
- W2050178082 cites W43109728 @default.
- W2050178082 doi "https://doi.org/10.1021/ct400358f" @default.
- W2050178082 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/26584100" @default.
- W2050178082 hasPublicationYear "2013" @default.
- W2050178082 type Work @default.
- W2050178082 sameAs 2050178082 @default.
- W2050178082 citedByCount "36" @default.
- W2050178082 countsByYear W20501780822014 @default.
- W2050178082 countsByYear W20501780822015 @default.
- W2050178082 countsByYear W20501780822016 @default.
- W2050178082 countsByYear W20501780822017 @default.