FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2032648117> ?p ?o ?g. }

• W2032648117 endingPage "360" @default.
• W2032648117 startingPage "341" @default.
• W2032648117 abstract "Ab initio calculations at the Hartree-Fock SCF (HF-SCF) level have been carried out to determine the interaction energy hypersurface for the methanol dimer. The performance of compact effective core potential basis sets (CEP) in sampling the interaction energy surface of H-bonded systems has been evaluated and compared to all-electron basis sets results. HF-SCF and Møller-Plesset MP2 calculations including electron correlation were compared for selected MeOH dimer geometries. An analytical pair potential expression was determined to fit the 332 calculated CEP-31G**/HF energies and was compared to potentials from the literature. The global minimum on the (MeOH)2 surface is −4.52 kcal/mol and corresponds to an H-bonded configuration of the two monomers of the form MeOH::OHMe. Weak H bonding at the methyl group corresponding to H bonds of the form MeHO::HCH2OH and bifurcated H bonds of the form MeHO::H2CHOH are also observed." @default.
• W2032648117 created "2016-06-24" @default.
• W2032648117 creator A5025375284 @default.
• W2032648117 creator A5066350135 @default.
• W2032648117 creator A5075130324 @default.
• W2032648117 date "1992-10-01" @default.
• W2032648117 modified "2023-09-26" @default.
• W2032648117 title "Intermolecular potential function for methanol dimer interactions from ab initio calculations" @default.
• W2032648117 cites W1573719006 @default.
• W2032648117 cites W1650728208 @default.
• W2032648117 cites W1963866352 @default.
• W2032648117 cites W1964112344 @default.
• W2032648117 cites W1970148666 @default.
• W2032648117 cites W1982855438 @default.
• W2032648117 cites W1987882035 @default.
• W2032648117 cites W1990503872 @default.
• W2032648117 cites W1991244342 @default.
• W2032648117 cites W1997502779 @default.
• W2032648117 cites W2000416058 @default.
• W2032648117 cites W2014876713 @default.
• W2032648117 cites W2020787914 @default.
• W2032648117 cites W2029610217 @default.
• W2032648117 cites W2031200077 @default.
• W2032648117 cites W2031856796 @default.
• W2032648117 cites W2037540578 @default.
• W2032648117 cites W2038479678 @default.
• W2032648117 cites W2046412723 @default.
• W2032648117 cites W2047874649 @default.
• W2032648117 cites W2048979255 @default.
• W2032648117 cites W2049350336 @default.
• W2032648117 cites W2058657879 @default.
• W2032648117 cites W2062340785 @default.
• W2032648117 cites W2063187261 @default.
• W2032648117 cites W2063713316 @default.
• W2032648117 cites W2080604673 @default.
• W2032648117 cites W2085380830 @default.
• W2032648117 cites W2085775924 @default.
• W2032648117 cites W2102586659 @default.
• W2032648117 cites W2122619564 @default.
• W2032648117 cites W2148941593 @default.
• W2032648117 cites W2160574082 @default.
• W2032648117 cites W2322649111 @default.
• W2032648117 cites W2335003012 @default.
• W2032648117 cites W2950078144 @default.
• W2032648117 cites W2950135346 @default.
• W2032648117 cites W2952928596 @default.
• W2032648117 cites W3177259420 @default.
• W2032648117 cites W343086395 @default.
• W2032648117 cites W4252598364 @default.
• W2032648117 cites W85782220 @default.
• W2032648117 doi "https://doi.org/10.1016/0301-0104(92)80094-c" @default.
• W2032648117 hasPublicationYear "1992" @default.
• W2032648117 type Work @default.
• W2032648117 sameAs 2032648117 @default.
• W2032648117 citedByCount "25" @default.
• W2032648117 countsByYear W20326481172021 @default.
• W2032648117 crossrefType "journal-article" @default.
• W2032648117 hasAuthorship W2032648117A5025375284 @default.
• W2032648117 hasAuthorship W2032648117A5066350135 @default.
• W2032648117 hasAuthorship W2032648117A5075130324 @default.
• W2032648117 hasConcept C121332964 @default.
• W2032648117 hasConcept C147597530 @default.
• W2032648117 hasConcept C152365726 @default.
• W2032648117 hasConcept C166950319 @default.
• W2032648117 hasConcept C178790620 @default.
• W2032648117 hasConcept C183971685 @default.
• W2032648117 hasConcept C184779094 @default.
• W2032648117 hasConcept C185592680 @default.
• W2032648117 hasConcept C22499117 @default.
• W2032648117 hasConcept C2779546866 @default.
• W2032648117 hasConcept C2781442258 @default.
• W2032648117 hasConcept C32909587 @default.
• W2032648117 hasConcept C35052450 @default.
• W2032648117 hasConcept C65956243 @default.
• W2032648117 hasConcept C8010536 @default.
• W2032648117 hasConcept C93282013 @default.
• W2032648117 hasConceptScore W2032648117C121332964 @default.
• W2032648117 hasConceptScore W2032648117C147597530 @default.
• W2032648117 hasConceptScore W2032648117C152365726 @default.
• W2032648117 hasConceptScore W2032648117C166950319 @default.
• W2032648117 hasConceptScore W2032648117C178790620 @default.
• W2032648117 hasConceptScore W2032648117C183971685 @default.
• W2032648117 hasConceptScore W2032648117C184779094 @default.
• W2032648117 hasConceptScore W2032648117C185592680 @default.
• W2032648117 hasConceptScore W2032648117C22499117 @default.
• W2032648117 hasConceptScore W2032648117C2779546866 @default.
• W2032648117 hasConceptScore W2032648117C2781442258 @default.
• W2032648117 hasConceptScore W2032648117C32909587 @default.
• W2032648117 hasConceptScore W2032648117C35052450 @default.
• W2032648117 hasConceptScore W2032648117C65956243 @default.
• W2032648117 hasConceptScore W2032648117C8010536 @default.
• W2032648117 hasConceptScore W2032648117C93282013 @default.
• W2032648117 hasIssue "3" @default.
• W2032648117 hasLocation W20326481171 @default.
• W2032648117 hasOpenAccess W2032648117 @default.
• W2032648117 hasPrimaryLocation W20326481171 @default.
• W2032648117 hasRelatedWork W1970966903 @default.
• W2032648117 hasRelatedWork W1976668063 @default.

• next