Matches in SemOpenAlex for { <https://semopenalex.org/work/W1982203665> ?p ?o ?g. }
Showing items 1 to 88 of
88
with 100 items per page.
- W1982203665 endingPage "543" @default.
- W1982203665 startingPage "537" @default.
- W1982203665 abstract "Abstract A series of seven transition states was examined using the new pure density functionals, Hamprecht–Cohen–Tozer–Handy 1998 (HCTH98) and Filatov–Thiel 1997 (FT97). Both HCTH98 and FT97 surpass older pure functionals in quality and compare favorably to hybrid functionals, exhibiting good geometries and frequencies. HCTH98 outperforms all of the pure and hybrid functionals regarding barrier-height calculations, whereas FT97 rivals hybrids in accuracy. Basis-set effects ranging from 6-31G(d) to aug-cc-pVTZ were investigated and determined to be minimal. The use of fitting basis sets to obtain third-order scaling had negligible effects." @default.
- W1982203665 created "2016-06-24" @default.
- W1982203665 creator A5014177765 @default.
- W1982203665 creator A5089147304 @default.
- W1982203665 date "2000-08-01" @default.
- W1982203665 modified "2023-09-26" @default.
- W1982203665 title "Evaluation and comparison of transition states with the HCTH98 and FT97 functionals" @default.
- W1982203665 cites W1493946084 @default.
- W1982203665 cites W152658608 @default.
- W1982203665 cites W1971275758 @default.
- W1982203665 cites W1981069414 @default.
- W1982203665 cites W1993077801 @default.
- W1982203665 cites W1998613997 @default.
- W1982203665 cites W1998732907 @default.
- W1982203665 cites W1999747228 @default.
- W1982203665 cites W2016800344 @default.
- W1982203665 cites W2018870224 @default.
- W1982203665 cites W2019620558 @default.
- W1982203665 cites W2036502189 @default.
- W1982203665 cites W2039035988 @default.
- W1982203665 cites W2039352378 @default.
- W1982203665 cites W2045006138 @default.
- W1982203665 cites W2045951474 @default.
- W1982203665 cites W2046412723 @default.
- W1982203665 cites W2053978697 @default.
- W1982203665 cites W2062296262 @default.
- W1982203665 cites W2069006374 @default.
- W1982203665 cites W2070272897 @default.
- W1982203665 cites W2071133679 @default.
- W1982203665 cites W2077805528 @default.
- W1982203665 cites W2079460619 @default.
- W1982203665 cites W2083420664 @default.
- W1982203665 cites W2085231532 @default.
- W1982203665 cites W2094797643 @default.
- W1982203665 cites W2118547895 @default.
- W1982203665 cites W2125540948 @default.
- W1982203665 cites W2164318957 @default.
- W1982203665 cites W4240035468 @default.
- W1982203665 cites W4244774345 @default.
- W1982203665 doi "https://doi.org/10.1016/s0009-2614(00)00794-6" @default.
- W1982203665 hasPublicationYear "2000" @default.
- W1982203665 type Work @default.
- W1982203665 sameAs 1982203665 @default.
- W1982203665 citedByCount "4" @default.
- W1982203665 crossrefType "journal-article" @default.
- W1982203665 hasAuthorship W1982203665A5014177765 @default.
- W1982203665 hasAuthorship W1982203665A5089147304 @default.
- W1982203665 hasConcept C104317684 @default.
- W1982203665 hasConcept C121332964 @default.
- W1982203665 hasConcept C121864883 @default.
- W1982203665 hasConcept C161790260 @default.
- W1982203665 hasConcept C185592680 @default.
- W1982203665 hasConcept C192562407 @default.
- W1982203665 hasConcept C194232998 @default.
- W1982203665 hasConcept C33332235 @default.
- W1982203665 hasConcept C55493867 @default.
- W1982203665 hasConcept C89031862 @default.
- W1982203665 hasConceptScore W1982203665C104317684 @default.
- W1982203665 hasConceptScore W1982203665C121332964 @default.
- W1982203665 hasConceptScore W1982203665C121864883 @default.
- W1982203665 hasConceptScore W1982203665C161790260 @default.
- W1982203665 hasConceptScore W1982203665C185592680 @default.
- W1982203665 hasConceptScore W1982203665C192562407 @default.
- W1982203665 hasConceptScore W1982203665C194232998 @default.
- W1982203665 hasConceptScore W1982203665C33332235 @default.
- W1982203665 hasConceptScore W1982203665C55493867 @default.
- W1982203665 hasConceptScore W1982203665C89031862 @default.
- W1982203665 hasIssue "5-6" @default.
- W1982203665 hasLocation W19822036651 @default.
- W1982203665 hasOpenAccess W1982203665 @default.
- W1982203665 hasPrimaryLocation W19822036651 @default.
- W1982203665 hasRelatedWork W1974641610 @default.
- W1982203665 hasRelatedWork W1976759136 @default.
- W1982203665 hasRelatedWork W1985955265 @default.
- W1982203665 hasRelatedWork W1986869210 @default.
- W1982203665 hasRelatedWork W1990393733 @default.
- W1982203665 hasRelatedWork W2012717169 @default.
- W1982203665 hasRelatedWork W2163686557 @default.
- W1982203665 hasRelatedWork W2899084033 @default.
- W1982203665 hasRelatedWork W2912208784 @default.
- W1982203665 hasRelatedWork W658855464 @default.
- W1982203665 hasVolume "326" @default.
- W1982203665 isParatext "false" @default.
- W1982203665 isRetracted "false" @default.
- W1982203665 magId "1982203665" @default.
- W1982203665 workType "article" @default.