Matches in SemOpenAlex for { <https://semopenalex.org/work/W2012921809> ?p ?o ?g. }
- W2012921809 endingPage "160" @default.
- W2012921809 startingPage "156" @default.
- W2012921809 abstract "Abstract The crystal structure of xylyltrioxorhenium has been determined and the applicability of the hybrid density functionals B3LYP, O3LYP, M06 and the gradient-corrected PBEPBE functional for predicting ground state geometries and vibrational energies of selected alkyl- and aryl Re(VII) trioxo compounds were evaluated. Different combinations of ECPs and basis sets (Stuttgart/Dresden 1997, LANL2DZ/LANL2TZ, 6-31G(d), 6-311 + G(d,p)) were examined. A combination of the split valence triple-ζ basis set 6-311 + G(d,p) with LANL2ZZ and O3LYP provided to be most appropriate, while BPEBPE produced inferior results." @default.
- W2012921809 created "2016-06-24" @default.
- W2012921809 creator A5015811493 @default.
- W2012921809 creator A5020618455 @default.
- W2012921809 creator A5028534413 @default.
- W2012921809 creator A5081871015 @default.
- W2012921809 date "2014-06-01" @default.
- W2012921809 modified "2023-10-18" @default.
- W2012921809 title "Evaluation of theoretical functionals for structural and vibrational energy predictions on organo-rhenium(VII) oxides" @default.
- W2012921809 cites W1966182479 @default.
- W2012921809 cites W1973042717 @default.
- W2012921809 cites W1973070441 @default.
- W2012921809 cites W1978321704 @default.
- W2012921809 cites W1981368803 @default.
- W2012921809 cites W1985973555 @default.
- W2012921809 cites W1996395681 @default.
- W2012921809 cites W1996455423 @default.
- W2012921809 cites W2003774307 @default.
- W2012921809 cites W2006091445 @default.
- W2012921809 cites W2009885248 @default.
- W2012921809 cites W2012424963 @default.
- W2012921809 cites W2022561340 @default.
- W2012921809 cites W2027861348 @default.
- W2012921809 cites W2030976617 @default.
- W2012921809 cites W2033291968 @default.
- W2012921809 cites W2041543904 @default.
- W2012921809 cites W2043739443 @default.
- W2012921809 cites W2053095827 @default.
- W2012921809 cites W2053418573 @default.
- W2012921809 cites W2054704030 @default.
- W2012921809 cites W2061014631 @default.
- W2012921809 cites W2068617439 @default.
- W2012921809 cites W2070502048 @default.
- W2012921809 cites W2085424658 @default.
- W2012921809 cites W2086409685 @default.
- W2012921809 cites W2087947076 @default.
- W2012921809 cites W2088529536 @default.
- W2012921809 cites W2092683916 @default.
- W2012921809 cites W2094214057 @default.
- W2012921809 cites W2105244635 @default.
- W2012921809 cites W2105607929 @default.
- W2012921809 cites W2108019724 @default.
- W2012921809 cites W2143981217 @default.
- W2012921809 cites W2150697053 @default.
- W2012921809 cites W2159520683 @default.
- W2012921809 cites W2230728100 @default.
- W2012921809 cites W281089442 @default.
- W2012921809 cites W293051377 @default.
- W2012921809 cites W2949140209 @default.
- W2012921809 cites W2951657120 @default.
- W2012921809 cites W2951672535 @default.
- W2012921809 cites W4211164182 @default.
- W2012921809 cites W4252515185 @default.
- W2012921809 doi "https://doi.org/10.1016/j.jorganchem.2013.11.008" @default.
- W2012921809 hasPublicationYear "2014" @default.
- W2012921809 type Work @default.
- W2012921809 sameAs 2012921809 @default.
- W2012921809 citedByCount "5" @default.
- W2012921809 countsByYear W20129218092014 @default.
- W2012921809 countsByYear W20129218092015 @default.
- W2012921809 countsByYear W20129218092020 @default.
- W2012921809 countsByYear W20129218092021 @default.
- W2012921809 countsByYear W20129218092022 @default.
- W2012921809 crossrefType "journal-article" @default.
- W2012921809 hasAuthorship W2012921809A5015811493 @default.
- W2012921809 hasAuthorship W2012921809A5020618455 @default.
- W2012921809 hasAuthorship W2012921809A5028534413 @default.
- W2012921809 hasAuthorship W2012921809A5081871015 @default.
- W2012921809 hasConcept C115624301 @default.
- W2012921809 hasConcept C121332964 @default.
- W2012921809 hasConcept C147597530 @default.
- W2012921809 hasConcept C147789679 @default.
- W2012921809 hasConcept C152365726 @default.
- W2012921809 hasConcept C168900304 @default.
- W2012921809 hasConcept C178790620 @default.
- W2012921809 hasConcept C184779094 @default.
- W2012921809 hasConcept C185592680 @default.
- W2012921809 hasConcept C2780263894 @default.
- W2012921809 hasConcept C505216180 @default.
- W2012921809 hasConcept C65956243 @default.
- W2012921809 hasConcept C69523127 @default.
- W2012921809 hasConcept C8010536 @default.
- W2012921809 hasConceptScore W2012921809C115624301 @default.
- W2012921809 hasConceptScore W2012921809C121332964 @default.
- W2012921809 hasConceptScore W2012921809C147597530 @default.
- W2012921809 hasConceptScore W2012921809C147789679 @default.
- W2012921809 hasConceptScore W2012921809C152365726 @default.
- W2012921809 hasConceptScore W2012921809C168900304 @default.
- W2012921809 hasConceptScore W2012921809C178790620 @default.
- W2012921809 hasConceptScore W2012921809C184779094 @default.
- W2012921809 hasConceptScore W2012921809C185592680 @default.
- W2012921809 hasConceptScore W2012921809C2780263894 @default.
- W2012921809 hasConceptScore W2012921809C505216180 @default.
- W2012921809 hasConceptScore W2012921809C65956243 @default.
- W2012921809 hasConceptScore W2012921809C69523127 @default.
- W2012921809 hasConceptScore W2012921809C8010536 @default.
- W2012921809 hasLocation W20129218091 @default.
- W2012921809 hasOpenAccess W2012921809 @default.