FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2159330251> ?p ?o ?g. }

• W2159330251 endingPage "1560" @default.
• W2159330251 startingPage "1551" @default.
• W2159330251 abstract "Abstract We have carried out a detailed evaluation of the performance of all classes of density functional theory (DFT) for describing the potential energy surface (PES) of a wide range of nucleophilic substitution (S N 2) reactions involving, amongst others, nucleophilic attack at carbon, nitrogen, silicon, and sulfur. In particular, we investigate the ability of the local density approximation (LDA), generalized gradient approximation (GGA), meta‐GGA as well as hybrid DFT to reproduce high‐level coupled cluster (CCSD(T)) benchmarks that are close to the basis set limit. The most accurate GGA, meta‐GGA, and hybrid functionals yield mean absolute deviations of about 2 kcal/mol relative to the coupled cluster data, for reactant complexation, central barriers, overall barriers as well as reaction energies. For the three nonlocal DFT classes, the best functionals are found to be OPBE (GGA), OLAP3 (meta‐GGA), and mPBE0KCIS (hybrid DFT). The popular B3LYP functional is not bad but performs significantly worse than the best GGA functionals. Furthermore, we have compared the geometries from several density functionals with the reference CCSD(T) data. The same GGA functionals that perform best for the energies (OPBE, OLYP), also perform best for the geometries with average absolute deviations in bond lengths of 0.06 Å and 0.6°, even better than the best meta‐GGA and hybrid functionals. In view of the reduced computational effort of GGAs with respect to meta‐GGAs and hybrid functionals, let alone coupled cluster, we recommend the use of accurate GGAs such as OPBE or OLYP for the study of S N 2 reactions. © 2007 Wiley Periodicals, Inc. J Comput Chem, 2007" @default.
• W2159330251 created "2016-06-24" @default.
• W2159330251 creator A5035251076 @default.
• W2159330251 creator A5048665728 @default.
• W2159330251 creator A5051465026 @default.
• W2159330251 date "2007-03-06" @default.
• W2159330251 modified "2023-10-11" @default.
• W2159330251 title "Energy landscapes of nucleophilic substitution reactions: A comparison of density functional theory and coupled cluster methods" @default.
• W2159330251 cites W1495860168 @default.
• W2159330251 cites W1516601616 @default.
• W2159330251 cites W1964774761 @default.
• W2159330251 cites W1969152076 @default.
• W2159330251 cites W1970000657 @default.
• W2159330251 cites W1980625065 @default.
• W2159330251 cites W1981368803 @default.
• W2159330251 cites W1981938507 @default.
• W2159330251 cites W1982956584 @default.
• W2159330251 cites W1983162738 @default.
• W2159330251 cites W1985726278 @default.
• W2159330251 cites W1986689939 @default.
• W2159330251 cites W1986815673 @default.
• W2159330251 cites W1987017694 @default.
• W2159330251 cites W1988073248 @default.
• W2159330251 cites W1988263842 @default.
• W2159330251 cites W1989173746 @default.
• W2159330251 cites W1990390763 @default.
• W2159330251 cites W2005084606 @default.
• W2159330251 cites W2010157405 @default.
• W2159330251 cites W2011089736 @default.
• W2159330251 cites W2011931479 @default.
• W2159330251 cites W2013692023 @default.
• W2159330251 cites W2014057621 @default.
• W2159330251 cites W2015734210 @default.
• W2159330251 cites W2023271753 @default.
• W2159330251 cites W2027028367 @default.
• W2159330251 cites W2030092313 @default.
• W2159330251 cites W2030687437 @default.
• W2159330251 cites W2032719166 @default.
• W2159330251 cites W2038533471 @default.
• W2159330251 cites W2042960436 @default.
• W2159330251 cites W2046436559 @default.
• W2159330251 cites W2047610205 @default.
• W2159330251 cites W2047644723 @default.
• W2159330251 cites W2049789776 @default.
• W2159330251 cites W2057953020 @default.
• W2159330251 cites W2071365618 @default.
• W2159330251 cites W2079460619 @default.
• W2159330251 cites W2079935930 @default.
• W2159330251 cites W2080875894 @default.
• W2159330251 cites W2082736691 @default.
• W2159330251 cites W2082883240 @default.
• W2159330251 cites W2086957099 @default.
• W2159330251 cites W2097595210 @default.
• W2159330251 cites W2104284828 @default.
• W2159330251 cites W2108653522 @default.
• W2159330251 cites W2115647437 @default.
• W2159330251 cites W2116373706 @default.
• W2159330251 cites W2116585282 @default.
• W2159330251 cites W2117307259 @default.
• W2159330251 cites W2119079616 @default.
• W2159330251 cites W2124962122 @default.
• W2159330251 cites W2126568602 @default.
• W2159330251 cites W2131781950 @default.
• W2159330251 cites W2136874174 @default.
• W2159330251 cites W2144506606 @default.
• W2159330251 cites W2148284063 @default.
• W2159330251 cites W2150345533 @default.
• W2159330251 cites W2153687950 @default.
• W2159330251 cites W2159038119 @default.
• W2159330251 cites W2162789008 @default.
• W2159330251 cites W2164099796 @default.
• W2159330251 cites W2171445884 @default.
• W2159330251 cites W2276514164 @default.
• W2159330251 cites W2323365595 @default.
• W2159330251 cites W2329093437 @default.
• W2159330251 cites W2398806329 @default.
• W2159330251 cites W2402882661 @default.
• W2159330251 cites W4233962753 @default.
• W2159330251 doi "https://doi.org/10.1002/jcc.20653" @default.
• W2159330251 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/17342711" @default.
• W2159330251 hasPublicationYear "2007" @default.
• W2159330251 type Work @default.
• W2159330251 sameAs 2159330251 @default.
• W2159330251 citedByCount "89" @default.
• W2159330251 countsByYear W21593302512012 @default.
• W2159330251 countsByYear W21593302512013 @default.
• W2159330251 countsByYear W21593302512014 @default.
• W2159330251 countsByYear W21593302512015 @default.
• W2159330251 countsByYear W21593302512016 @default.
• W2159330251 countsByYear W21593302512017 @default.
• W2159330251 countsByYear W21593302512018 @default.
• W2159330251 countsByYear W21593302512019 @default.
• W2159330251 countsByYear W21593302512020 @default.
• W2159330251 countsByYear W21593302512021 @default.
• W2159330251 countsByYear W21593302512022 @default.
• W2159330251 crossrefType "journal-article" @default.
• W2159330251 hasAuthorship W2159330251A5035251076 @default.
• W2159330251 hasAuthorship W2159330251A5048665728 @default.

• next