Matches in SemOpenAlex for { <https://semopenalex.org/work/W2022272063> ?p ?o ?g. }
- W2022272063 abstract "Thirty four density functional approximations are tested against two diverse databases, one with 18 bond energies and one with 24 barriers. These two databases are chosen to include bond energies and barrier heights which are relevant to catalysis, and in particular the bond energy database includes metal-metal bonds, metal-ligand bonds, alkyl bond dissociation energies, and atomization energies of small main group molecules. Two revised versions of the Perdew-Burke-Ernzerhof (PBE) functional, namely the RPBE and revPBE functionals, widely used for catalysis, do improve the performance of PBE against the two diverse databases, but give worse results than B3LYP (which denotes the combination of Becke's 3-parameter hybrid treatment with Lee-Yang-Parr correlation functional). Our results show that the Minnesota functionals, M05, M06, and M06-L give the best performance for the two diverse databases, which suggests that they deserve more attention for applications to catalysis. We also obtain notably good performance with the tau-HCTHhyb, omegaB97X-D, and MOHLYP functional (where MOHLYP denotes the combination of the OptX exchange functional as modified by Schultz, Zhao, and Truhlar with half of the LYP correlation functional)." @default.
- W2022272063 created "2016-06-24" @default.
- W2022272063 creator A5010438957 @default.
- W2022272063 creator A5046558488 @default.
- W2022272063 creator A5051046891 @default.
- W2022272063 creator A5061717048 @default.
- W2022272063 date "2010-04-28" @default.
- W2022272063 modified "2023-10-14" @default.
- W2022272063 title "Tests of the RPBE, revPBE, τ-HCTHhyb, ωB97X-D, and MOHLYP density functional approximations and 29 others against representative databases for diverse bond energies and barrier heights in catalysis" @default.
- W2022272063 cites W1964356362 @default.
- W2022272063 cites W1968074774 @default.
- W2022272063 cites W1968241508 @default.
- W2022272063 cites W1970000657 @default.
- W2022272063 cites W1972725254 @default.
- W2022272063 cites W1973934867 @default.
- W2022272063 cites W1974106178 @default.
- W2022272063 cites W1980625065 @default.
- W2022272063 cites W1981353016 @default.
- W2022272063 cites W1981368803 @default.
- W2022272063 cites W1987288550 @default.
- W2022272063 cites W1987413651 @default.
- W2022272063 cites W1989640103 @default.
- W2022272063 cites W1989986682 @default.
- W2022272063 cites W1990270507 @default.
- W2022272063 cites W1990308545 @default.
- W2022272063 cites W1991149034 @default.
- W2022272063 cites W1992186379 @default.
- W2022272063 cites W1992691962 @default.
- W2022272063 cites W1992725819 @default.
- W2022272063 cites W1996095059 @default.
- W2022272063 cites W2003544253 @default.
- W2022272063 cites W2003691545 @default.
- W2022272063 cites W2008423326 @default.
- W2022272063 cites W2012129602 @default.
- W2022272063 cites W2012165618 @default.
- W2022272063 cites W2013963010 @default.
- W2022272063 cites W2016029742 @default.
- W2022272063 cites W2016168218 @default.
- W2022272063 cites W2016351523 @default.
- W2022272063 cites W2016841413 @default.
- W2022272063 cites W2017488631 @default.
- W2022272063 cites W2020150396 @default.
- W2022272063 cites W2022654049 @default.
- W2022272063 cites W2023271753 @default.
- W2022272063 cites W2029948600 @default.
- W2022272063 cites W2030687437 @default.
- W2022272063 cites W2030825286 @default.
- W2022272063 cites W2030847369 @default.
- W2022272063 cites W2030998293 @default.
- W2022272063 cites W2031551268 @default.
- W2022272063 cites W2032509385 @default.
- W2022272063 cites W2032719166 @default.
- W2022272063 cites W2038533471 @default.
- W2022272063 cites W2042441465 @default.
- W2022272063 cites W2044591029 @default.
- W2022272063 cites W2045239086 @default.
- W2022272063 cites W2047524879 @default.
- W2022272063 cites W2047644723 @default.
- W2022272063 cites W2048303884 @default.
- W2022272063 cites W2048835561 @default.
- W2022272063 cites W2050952634 @default.
- W2022272063 cites W2052043507 @default.
- W2022272063 cites W2058889787 @default.
- W2022272063 cites W2062464396 @default.
- W2022272063 cites W2069993373 @default.
- W2022272063 cites W2073389813 @default.
- W2022272063 cites W2073416479 @default.
- W2022272063 cites W2076462975 @default.
- W2022272063 cites W2079460619 @default.
- W2022272063 cites W2079802339 @default.
- W2022272063 cites W2079935930 @default.
- W2022272063 cites W2085093563 @default.
- W2022272063 cites W2085336624 @default.
- W2022272063 cites W2086957099 @default.
- W2022272063 cites W2088779490 @default.
- W2022272063 cites W2088902741 @default.
- W2022272063 cites W2089840807 @default.
- W2022272063 cites W2089861124 @default.
- W2022272063 cites W2090359434 @default.
- W2022272063 cites W2098985212 @default.
- W2022272063 cites W2105859250 @default.
- W2022272063 cites W2107254944 @default.
- W2022272063 cites W2112850441 @default.
- W2022272063 cites W2115729799 @default.
- W2022272063 cites W2119079616 @default.
- W2022272063 cites W2120215541 @default.
- W2022272063 cites W2127887268 @default.
- W2022272063 cites W2135249818 @default.
- W2022272063 cites W2138461375 @default.
- W2022272063 cites W2143981217 @default.
- W2022272063 cites W2148284063 @default.
- W2022272063 cites W2150195378 @default.
- W2022272063 cites W2150697053 @default.
- W2022272063 cites W2152947112 @default.
- W2022272063 cites W2156774955 @default.
- W2022272063 cites W2164827516 @default.
- W2022272063 cites W2170357228 @default.
- W2022272063 cites W2171445884 @default.
- W2022272063 cites W2528879174 @default.
- W2022272063 cites W2697178656 @default.