Matches in SemOpenAlex for { <https://semopenalex.org/work/W3080670979> ?p ?o ?g. }
- W3080670979 endingPage "2397" @default.
- W3080670979 startingPage "2388" @default.
- W3080670979 abstract "The reaction between ferrocenium and trimethylphosphine was studied using density functional theory (DFT), domain-based local pair natural orbital coupled cluster theory with single-, double-, and perturbative triple excitations (DLPNO-CCSD(T)), and N-electron valence state perturbation theory (NEVPT2). The accuracy of the DFT functionals decreases compared to the DLPNO-CCSD(T) level in the following order: M06-L > TPSS > M06, BLYP > PBE, PBE0, B3LYP > > PWPB95 > > DSD-BLYP. The roles of thermochemical, continuum solvation (SMD), and counterpoise corrections were evaluated. Grimme's D3 empirical dispersion correction is essential for all functionals studied except M06 and M06-L. The reliability of the frequency calculations performed directly within the SMD was confirmed. The systems showed no significant multireference character according to T1 and T2 diagnostics and the fractional occupation number (FOD) weighted electron density analysis. The multireference NEVPT2 calculations gave qualitatively valid conclusions about the reaction mechanism. However, a multireference approach is generally not recommended because it requires arbitrary chosen active spaces." @default.
- W3080670979 created "2020-09-01" @default.
- W3080670979 creator A5003375203 @default.
- W3080670979 creator A5024101228 @default.
- W3080670979 date "2020-08-19" @default.
- W3080670979 modified "2023-10-16" @default.
- W3080670979 title "<scp>DFT</scp> , <scp>DLPNO‐CCSD</scp> (T), and <scp>NEVPT2</scp> benchmark study of the reaction between ferrocenium and trimethylphosphine" @default.
- W3080670979 cites W1965354561 @default.
- W3080670979 cites W1971275758 @default.
- W3080670979 cites W1975708211 @default.
- W3080670979 cites W1979206729 @default.
- W3080670979 cites W1981368803 @default.
- W3080670979 cites W1991267646 @default.
- W3080670979 cites W1992173555 @default.
- W3080670979 cites W1993550046 @default.
- W3080670979 cites W1999132213 @default.
- W3080670979 cites W2002458791 @default.
- W3080670979 cites W2007045536 @default.
- W3080670979 cites W2008423326 @default.
- W3080670979 cites W2011215428 @default.
- W3080670979 cites W2022384964 @default.
- W3080670979 cites W2023271753 @default.
- W3080670979 cites W2026090322 @default.
- W3080670979 cites W2032719166 @default.
- W3080670979 cites W2035278811 @default.
- W3080670979 cites W2038829642 @default.
- W3080670979 cites W2044507210 @default.
- W3080670979 cites W2045210181 @default.
- W3080670979 cites W2055779401 @default.
- W3080670979 cites W2061453852 @default.
- W3080670979 cites W2068793787 @default.
- W3080670979 cites W2069006374 @default.
- W3080670979 cites W2075381847 @default.
- W3080670979 cites W2080158520 @default.
- W3080670979 cites W2082037815 @default.
- W3080670979 cites W2082691688 @default.
- W3080670979 cites W2084851613 @default.
- W3080670979 cites W2086581442 @default.
- W3080670979 cites W2086957099 @default.
- W3080670979 cites W2092157292 @default.
- W3080670979 cites W2096747776 @default.
- W3080670979 cites W2097574296 @default.
- W3080670979 cites W2099796414 @default.
- W3080670979 cites W2119956272 @default.
- W3080670979 cites W2143981217 @default.
- W3080670979 cites W2148941593 @default.
- W3080670979 cites W2150195378 @default.
- W3080670979 cites W2150697053 @default.
- W3080670979 cites W2165131446 @default.
- W3080670979 cites W2230728100 @default.
- W3080670979 cites W2234552091 @default.
- W3080670979 cites W2318128841 @default.
- W3080670979 cites W2320534486 @default.
- W3080670979 cites W2330622862 @default.
- W3080670979 cites W2334435030 @default.
- W3080670979 cites W2528182145 @default.
- W3080670979 cites W2557183301 @default.
- W3080670979 cites W2567342479 @default.
- W3080670979 cites W2576211717 @default.
- W3080670979 cites W2578794661 @default.
- W3080670979 cites W2607884604 @default.
- W3080670979 cites W2615633377 @default.
- W3080670979 cites W2739439285 @default.
- W3080670979 cites W2894830787 @default.
- W3080670979 cites W2942604497 @default.
- W3080670979 cites W2965588337 @default.
- W3080670979 cites W3173155636 @default.
- W3080670979 cites W3206606417 @default.
- W3080670979 cites W4237374233 @default.
- W3080670979 cites W4241228400 @default.
- W3080670979 doi "https://doi.org/10.1002/jcc.26398" @default.
- W3080670979 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/32812657" @default.
- W3080670979 hasPublicationYear "2020" @default.
- W3080670979 type Work @default.
- W3080670979 sameAs 3080670979 @default.
- W3080670979 citedByCount "12" @default.
- W3080670979 countsByYear W30806709792020 @default.
- W3080670979 countsByYear W30806709792021 @default.
- W3080670979 countsByYear W30806709792022 @default.
- W3080670979 countsByYear W30806709792023 @default.
- W3080670979 crossrefType "journal-article" @default.
- W3080670979 hasAuthorship W3080670979A5003375203 @default.
- W3080670979 hasAuthorship W3080670979A5024101228 @default.
- W3080670979 hasConcept C121332964 @default.
- W3080670979 hasConcept C147597530 @default.
- W3080670979 hasConcept C152365726 @default.
- W3080670979 hasConcept C168900304 @default.
- W3080670979 hasConcept C174256460 @default.
- W3080670979 hasConcept C178790620 @default.
- W3080670979 hasConcept C185592680 @default.
- W3080670979 hasConcept C19637589 @default.
- W3080670979 hasConcept C2775968720 @default.
- W3080670979 hasConcept C32909587 @default.
- W3080670979 hasConcept C62520636 @default.
- W3080670979 hasConcept C65956243 @default.
- W3080670979 hasConcept C92664086 @default.
- W3080670979 hasConceptScore W3080670979C121332964 @default.
- W3080670979 hasConceptScore W3080670979C147597530 @default.