FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2044713265> ?p ?o ?g. }

• W2044713265 endingPage "393" @default.
• W2044713265 startingPage "384" @default.
• W2044713265 abstract "Extensive density functional calculations are reported for the geometrical structures, thermochemistry, infrared, and hyperfine parameters of representative carbon‐centered π radicals. Local functionals can be considered sufficient for geometrical and vibrational parameters, but seriously fail in the computation of thermochemical data and of spin‐dependent properties. Gradient corrections (especially Becke exchange and Lee–Yang–Parr correlation functionals) sensibly improve matters. Inclusion of some Hartree–Fock exchange in a fully self‐consistent density functional implementation delivers a further significant improvement, approaching the accuracy of the most refined post Hartree–Fock computations. Purposely tailored basis sets are also introduced which are small enough to be used in molecular computations, but still give high quality geometries and hyperfine coupling constants." @default.
• W2044713265 created "2016-06-24" @default.
• W2044713265 creator A5034027288 @default.
• W2044713265 creator A5069821016 @default.
• W2044713265 creator A5083221636 @default.
• W2044713265 date "1995-01-01" @default.
• W2044713265 modified "2023-10-18" @default.
• W2044713265 title "Validation of self‐consistent hybrid density functionals for the study of structural and electronic characteristics of organic π radicals" @default.
• W2044713265 cites W1616868745 @default.
• W2044713265 cites W1971275758 @default.
• W2044713265 cites W1971943290 @default.
• W2044713265 cites W1972726995 @default.
• W2044713265 cites W1973551197 @default.
• W2044713265 cites W1976546097 @default.
• W2044713265 cites W1979949205 @default.
• W2044713265 cites W1982356449 @default.
• W2044713265 cites W1984232762 @default.
• W2044713265 cites W1985305274 @default.
• W2044713265 cites W1985377826 @default.
• W2044713265 cites W1988329982 @default.
• W2044713265 cites W1988947955 @default.
• W2044713265 cites W1990351095 @default.
• W2044713265 cites W1991067437 @default.
• W2044713265 cites W1991456990 @default.
• W2044713265 cites W1996588986 @default.
• W2044713265 cites W2003714068 @default.
• W2044713265 cites W2006493612 @default.
• W2044713265 cites W2006806329 @default.
• W2044713265 cites W2008324334 @default.
• W2044713265 cites W2009258427 @default.
• W2044713265 cites W2009949000 @default.
• W2044713265 cites W2016804761 @default.
• W2044713265 cites W2019689069 @default.
• W2044713265 cites W2021362742 @default.
• W2044713265 cites W2021801012 @default.
• W2044713265 cites W2022653550 @default.
• W2044713265 cites W2023271753 @default.
• W2044713265 cites W2027835645 @default.
• W2044713265 cites W2029166156 @default.
• W2044713265 cites W2030046281 @default.
• W2044713265 cites W2030634642 @default.
• W2044713265 cites W2030687437 @default.
• W2044713265 cites W2031290541 @default.
• W2044713265 cites W2031429715 @default.
• W2044713265 cites W2031967166 @default.
• W2044713265 cites W2033132021 @default.
• W2044713265 cites W2034812398 @default.
• W2044713265 cites W2038130165 @default.
• W2044713265 cites W2038533471 @default.
• W2044713265 cites W2038663181 @default.
• W2044713265 cites W2040455622 @default.
• W2044713265 cites W2041036478 @default.
• W2044713265 cites W2041422436 @default.
• W2044713265 cites W2042860236 @default.
• W2044713265 cites W2045304941 @default.
• W2044713265 cites W2045410765 @default.
• W2044713265 cites W2046412723 @default.
• W2044713265 cites W2048164660 @default.
• W2044713265 cites W2048898356 @default.
• W2044713265 cites W2052738398 @default.
• W2044713265 cites W2053949887 @default.
• W2044713265 cites W2066263631 @default.
• W2044713265 cites W2066311903 @default.
• W2044713265 cites W2068839007 @default.
• W2044713265 cites W2069006374 @default.
• W2044713265 cites W2072095943 @default.
• W2044713265 cites W2072432511 @default.
• W2044713265 cites W2075366024 @default.
• W2044713265 cites W2075815471 @default.
• W2044713265 cites W2080666357 @default.
• W2044713265 cites W2084120247 @default.
• W2044713265 cites W2085847994 @default.
• W2044713265 cites W2085922416 @default.
• W2044713265 cites W2086957099 @default.
• W2044713265 cites W2087138791 @default.
• W2044713265 cites W2087703290 @default.
• W2044713265 cites W2090135568 @default.
• W2044713265 cites W2092234138 @default.
• W2044713265 cites W2092523649 @default.
• W2044713265 cites W2092836589 @default.
• W2044713265 cites W2099776096 @default.
• W2044713265 cites W2114127602 @default.
• W2044713265 cites W2120797232 @default.
• W2044713265 cites W2134344701 @default.
• W2044713265 cites W2143981217 @default.
• W2044713265 cites W2167606265 @default.
• W2044713265 cites W2196996378 @default.
• W2044713265 cites W2260947856 @default.
• W2044713265 cites W290828506 @default.
• W2044713265 cites W2951038582 @default.
• W2044713265 cites W2951160406 @default.
• W2044713265 cites W2951672535 @default.
• W2044713265 cites W3004468264 @default.
• W2044713265 cites W4230151690 @default.
• W2044713265 cites W4251375550 @default.
• W2044713265 doi "https://doi.org/10.1063/1.469413" @default.
• W2044713265 hasPublicationYear "1995" @default.
• W2044713265 type Work @default.

• next