FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2056528709> ?p ?o ?g. }

• W2056528709 endingPage "94" @default.
• W2056528709 startingPage "88" @default.
• W2056528709 abstract "The bond dissociation energies (De of C2H2, C2H4, C2H6, N2, N2H2 and N2H4 are studied at various levels of correlation treatment. The convergence of De with respect to the one-particle basis is studied at the single-reference modified couled-pair-functional (MCPF) level. At all levels of correlation treatment, the errors in the bond dissociation energies increase with the degree of multiple bond character. The multireference configuration-interaction (MRCI) De values, corrected for an estimate of higher excitations, are in excellent agreement with those determined using the size-extensive averaged-coupled-pair-functional (ACPF) method. We find that the full-valence complete-active-space self-consistent-field (CASSCF)/MRCI calculations are reproduced very well by MRCI calculations based on a CASSCF calculation that includes in the active space only those electrons involved in the CC or NN bonds. To achieve chemical accuracy (1 kcal/mol) for the De values of the doubly bonded species C2H4 and N2H2 requires one-particle basis sets including up through h angular momentum functions (l = 5) and a multireference treatment of electron correlation: still higher levels of calculation are required to achieve chemical accuracy for the triply bonded species C2H2 and N2." @default.
• W2056528709 created "2016-06-24" @default.
• W2056528709 creator A5012511529 @default.
• W2056528709 creator A5015485316 @default.
• W2056528709 creator A5035549040 @default.
• W2056528709 date "1991-05-01" @default.
• W2056528709 modified "2023-09-23" @default.
• W2056528709 title "The computation of CC and NN bond dissociation energies for singly, doubly, and triply bonded systems" @default.
• W2056528709 cites W1987547360 @default.
• W2056528709 cites W1987811594 @default.
• W2056528709 cites W1999240913 @default.
• W2056528709 cites W2004333877 @default.
• W2056528709 cites W2011321799 @default.
• W2056528709 cites W2015664954 @default.
• W2056528709 cites W2025975997 @default.
• W2056528709 cites W2031324175 @default.
• W2056528709 cites W2031856796 @default.
• W2056528709 cites W2074086780 @default.
• W2056528709 cites W2076177655 @default.
• W2056528709 cites W2090912545 @default.
• W2056528709 cites W2092048372 @default.
• W2056528709 cites W2110388306 @default.
• W2056528709 cites W2164110061 @default.
• W2056528709 cites W2166569700 @default.
• W2056528709 doi "https://doi.org/10.1016/0009-2614(91)87121-q" @default.
• W2056528709 hasPublicationYear "1991" @default.
• W2056528709 type Work @default.
• W2056528709 sameAs 2056528709 @default.
• W2056528709 citedByCount "30" @default.
• W2056528709 countsByYear W20565287092013 @default.
• W2056528709 countsByYear W20565287092014 @default.
• W2056528709 countsByYear W20565287092021 @default.
• W2056528709 crossrefType "journal-article" @default.
• W2056528709 hasAuthorship W2056528709A5012511529 @default.
• W2056528709 hasAuthorship W2056528709A5015485316 @default.
• W2056528709 hasAuthorship W2056528709A5035549040 @default.
• W2056528709 hasBestOaLocation W20565287092 @default.
• W2056528709 hasConcept C101848323 @default.
• W2056528709 hasConcept C102931765 @default.
• W2056528709 hasConcept C11413529 @default.
• W2056528709 hasConcept C121332964 @default.
• W2056528709 hasConcept C147120987 @default.
• W2056528709 hasConcept C147597530 @default.
• W2056528709 hasConcept C147789679 @default.
• W2056528709 hasConcept C152365726 @default.
• W2056528709 hasConcept C155860418 @default.
• W2056528709 hasConcept C168900304 @default.
• W2056528709 hasConcept C178213299 @default.
• W2056528709 hasConcept C178790620 @default.
• W2056528709 hasConcept C184779094 @default.
• W2056528709 hasConcept C185592680 @default.
• W2056528709 hasConcept C32909587 @default.
• W2056528709 hasConcept C33923547 @default.
• W2056528709 hasConcept C35052450 @default.
• W2056528709 hasConcept C38649801 @default.
• W2056528709 hasConcept C41455181 @default.
• W2056528709 hasConcept C45374587 @default.
• W2056528709 hasConcept C62396407 @default.
• W2056528709 hasConcept C62520636 @default.
• W2056528709 hasConcept C65956243 @default.
• W2056528709 hasConceptScore W2056528709C101848323 @default.
• W2056528709 hasConceptScore W2056528709C102931765 @default.
• W2056528709 hasConceptScore W2056528709C11413529 @default.
• W2056528709 hasConceptScore W2056528709C121332964 @default.
• W2056528709 hasConceptScore W2056528709C147120987 @default.
• W2056528709 hasConceptScore W2056528709C147597530 @default.
• W2056528709 hasConceptScore W2056528709C147789679 @default.
• W2056528709 hasConceptScore W2056528709C152365726 @default.
• W2056528709 hasConceptScore W2056528709C155860418 @default.
• W2056528709 hasConceptScore W2056528709C168900304 @default.
• W2056528709 hasConceptScore W2056528709C178213299 @default.
• W2056528709 hasConceptScore W2056528709C178790620 @default.
• W2056528709 hasConceptScore W2056528709C184779094 @default.
• W2056528709 hasConceptScore W2056528709C185592680 @default.
• W2056528709 hasConceptScore W2056528709C32909587 @default.
• W2056528709 hasConceptScore W2056528709C33923547 @default.
• W2056528709 hasConceptScore W2056528709C35052450 @default.
• W2056528709 hasConceptScore W2056528709C38649801 @default.
• W2056528709 hasConceptScore W2056528709C41455181 @default.
• W2056528709 hasConceptScore W2056528709C45374587 @default.
• W2056528709 hasConceptScore W2056528709C62396407 @default.
• W2056528709 hasConceptScore W2056528709C62520636 @default.
• W2056528709 hasConceptScore W2056528709C65956243 @default.
• W2056528709 hasIssue "1-2" @default.
• W2056528709 hasLocation W20565287091 @default.
• W2056528709 hasLocation W20565287092 @default.
• W2056528709 hasOpenAccess W2056528709 @default.
• W2056528709 hasPrimaryLocation W20565287091 @default.
• W2056528709 hasRelatedWork W1628972969 @default.
• W2056528709 hasRelatedWork W1998111886 @default.
• W2056528709 hasRelatedWork W2047439466 @default.
• W2056528709 hasRelatedWork W2054222275 @default.
• W2056528709 hasRelatedWork W2056528709 @default.
• W2056528709 hasRelatedWork W2057318310 @default.
• W2056528709 hasRelatedWork W2072509248 @default.
• W2056528709 hasRelatedWork W2952911972 @default.
• W2056528709 hasRelatedWork W97528391 @default.
• W2056528709 hasRelatedWork W2154924201 @default.

• next