FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2794927449> ?p ?o ?g. }

• W2794927449 abstract "An extensive study of structures and energetics for anionic pentamer and hexamer clusters is performed employing high level ab initio quantum chemical methods, such as the density-fitted orbital-optimized linearized coupled-cluster doubles (DF-OLCCD), coupled-cluster singles and doubles (CCSD), and coupled-cluster singles and doubles with perturbative triples [CCSD(T)] methods. In this study, sixteen anionic pentamer clusters and eighteen anionic hexamer clusters are reported. Relative, binding, and vertical detachment energies (VDE) are presented at the complete basis set limit (CBS), extrapolating energies of aug4-cc-pVTZ and aug4-cc-pVQZ custom basis sets. The largest VDE values obtained at the CCSD(T)/CBS level are 9.9 and 11.2 kcal mol−1 for pentamers and hexamers, respectively, which are in very good agreement with the experimental values of 9.5 and 11.1 kcal mol−1. Our binding energy results, at the CCSD(T)/CBS level, indicate strong bindings in anionic clusters due to hydrogen bond interactions. The average binding energy per water molecules is −5.0 and −5.3 kcal mol−1 for pentamers and hexamers, respectively. Furthermore, our results demonstrate that the DF-OLCCD method approaches to the CCSD(T) quality for anionic clusters. The inexpensive analytic gradients of DF-OLCCD compared to CCSD or CCSD(T) make it very attractive for high-accuracy studies." @default.
• W2794927449 created "2018-04-06" @default.
• W2794927449 creator A5004556062 @default.
• W2794927449 creator A5081766648 @default.
• W2794927449 date "2018-03-27" @default.
• W2794927449 modified "2023-10-18" @default.
• W2794927449 title "Anionic water pentamer and hexamer clusters: An extensive study of structures and energetics" @default.
• W2794927449 cites W1504461588 @default.
• W2794927449 cites W1636576369 @default.
• W2794927449 cites W1911947750 @default.
• W2794927449 cites W1965076888 @default.
• W2794927449 cites W1965843423 @default.
• W2794927449 cites W1967868429 @default.
• W2794927449 cites W1969888047 @default.
• W2794927449 cites W1970672091 @default.
• W2794927449 cites W1972455920 @default.
• W2794927449 cites W1974834626 @default.
• W2794927449 cites W1976517446 @default.
• W2794927449 cites W1977418340 @default.
• W2794927449 cites W1978225349 @default.
• W2794927449 cites W1979393322 @default.
• W2794927449 cites W1983093599 @default.
• W2794927449 cites W1984467192 @default.
• W2794927449 cites W1984884604 @default.
• W2794927449 cites W1985977132 @default.
• W2794927449 cites W1989093640 @default.
• W2794927449 cites W1994470089 @default.
• W2794927449 cites W1994732149 @default.
• W2794927449 cites W1998126902 @default.
• W2794927449 cites W1999029681 @default.
• W2794927449 cites W2000021996 @default.
• W2794927449 cites W2002782616 @default.
• W2794927449 cites W2003766833 @default.
• W2794927449 cites W2005516973 @default.
• W2794927449 cites W2006622188 @default.
• W2794927449 cites W2010790627 @default.
• W2794927449 cites W2011784919 @default.
• W2794927449 cites W2012458244 @default.
• W2794927449 cites W2012574672 @default.
• W2794927449 cites W2021577423 @default.
• W2794927449 cites W2022495401 @default.
• W2794927449 cites W2025069768 @default.
• W2794927449 cites W2025523626 @default.
• W2794927449 cites W2029604134 @default.
• W2794927449 cites W2029817381 @default.
• W2794927449 cites W2034752401 @default.
• W2794927449 cites W2037210960 @default.
• W2794927449 cites W2048132980 @default.
• W2794927449 cites W2060913460 @default.
• W2794927449 cites W2062388563 @default.
• W2794927449 cites W2062606596 @default.
• W2794927449 cites W2064049080 @default.
• W2794927449 cites W2064798852 @default.
• W2794927449 cites W2066057880 @default.
• W2794927449 cites W2066185500 @default.
• W2794927449 cites W2069006374 @default.
• W2794927449 cites W2069087497 @default.
• W2794927449 cites W2074535838 @default.
• W2794927449 cites W2077704962 @default.
• W2794927449 cites W2084627905 @default.
• W2794927449 cites W2088814280 @default.
• W2794927449 cites W2088907809 @default.
• W2794927449 cites W2092930273 @default.
• W2794927449 cites W2105176602 @default.
• W2794927449 cites W2128496267 @default.
• W2794927449 cites W2132334401 @default.
• W2794927449 cites W2136046961 @default.
• W2794927449 cites W2152574622 @default.
• W2794927449 cites W2158194879 @default.
• W2794927449 cites W2168830046 @default.
• W2794927449 cites W2279105253 @default.
• W2794927449 cites W2311805542 @default.
• W2794927449 cites W2317896246 @default.
• W2794927449 cites W2318420782 @default.
• W2794927449 cites W2329925712 @default.
• W2794927449 cites W2331194795 @default.
• W2794927449 cites W2341991680 @default.
• W2794927449 cites W2346560405 @default.
• W2794927449 cites W2513538220 @default.
• W2794927449 cites W2613386458 @default.
• W2794927449 cites W2742118981 @default.
• W2794927449 cites W2769027216 @default.
• W2794927449 cites W4234182104 @default.
• W2794927449 cites W4249157913 @default.
• W2794927449 cites W4250579955 @default.
• W2794927449 cites W2076233767 @default.
• W2794927449 doi "https://doi.org/10.1063/1.5025233" @default.
• W2794927449 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/29604818" @default.
• W2794927449 hasPublicationYear "2018" @default.
• W2794927449 type Work @default.
• W2794927449 sameAs 2794927449 @default.
• W2794927449 citedByCount "8" @default.
• W2794927449 countsByYear W27949274492019 @default.
• W2794927449 countsByYear W27949274492020 @default.
• W2794927449 countsByYear W27949274492021 @default.
• W2794927449 countsByYear W27949274492022 @default.
• W2794927449 crossrefType "journal-article" @default.
• W2794927449 hasAuthorship W2794927449A5004556062 @default.
• W2794927449 hasAuthorship W2794927449A5081766648 @default.
• W2794927449 hasConcept C121332964 @default.

• next