Matches in SemOpenAlex for { <https://semopenalex.org/work/W2011089736> ?p ?o ?g. }
- W2011089736 endingPage "5483" @default.
- W2011089736 startingPage "5479" @default.
- W2011089736 abstract "Spin state energies of iron complexes are important for biochemical applications such as the catalytic cycle of cytochrome P450. Due to the size of these systems and the presence of iron, accurate computational results can be obtained only with density functional theory (DFT). Validation of exchange−correlation (xc) DFT functionals for predicting the correct spin ground state of iron complexes is a rather unexplored area. In this contribution we report a systematic study on the performance of several xc functionals for seven iron complexes that are experimentally found to have either a low, intermediate, or high spin ground state. Standard xc functionals like LDA, BLYP, and PBE are found to disfavor high spin states, whereas hybrid and some meta-GGA functionals do provide the correct spin ground state for all molecules. Recently improved pure DFT functionals such as Handy's optimized exchange (OPTX) also perform well. The origin for the apparent performance of the DFT functionals has been addressed and seems to be related to the inclusion of fourth-order terms (s4) of the dimensionless (or reduced) density gradient s in the exchange functional." @default.
- W2011089736 created "2016-06-24" @default.
- W2011089736 creator A5013176959 @default.
- W2011089736 creator A5032478580 @default.
- W2011089736 creator A5051465026 @default.
- W2011089736 creator A5063125773 @default.
- W2011089736 date "2004-05-28" @default.
- W2011089736 modified "2023-10-11" @default.
- W2011089736 title "Validation of Exchange−Correlation Functionals for Spin States of Iron Complexes" @default.
- W2011089736 cites W1589214741 @default.
- W2011089736 cites W1967846860 @default.
- W2011089736 cites W1968677299 @default.
- W2011089736 cites W1969152076 @default.
- W2011089736 cites W1970000657 @default.
- W2011089736 cites W1978426366 @default.
- W2011089736 cites W1980625065 @default.
- W2011089736 cites W1981368803 @default.
- W2011089736 cites W1987017694 @default.
- W2011089736 cites W2004990387 @default.
- W2011089736 cites W2008799664 @default.
- W2011089736 cites W2012982996 @default.
- W2011089736 cites W2013692023 @default.
- W2011089736 cites W2019370787 @default.
- W2011089736 cites W2019642430 @default.
- W2011089736 cites W2023271753 @default.
- W2011089736 cites W2027028367 @default.
- W2011089736 cites W2030687437 @default.
- W2011089736 cites W2032101521 @default.
- W2011089736 cites W2032719166 @default.
- W2011089736 cites W2038533471 @default.
- W2011089736 cites W2040195084 @default.
- W2011089736 cites W2042860236 @default.
- W2011089736 cites W2043917777 @default.
- W2011089736 cites W2047524879 @default.
- W2011089736 cites W2047554793 @default.
- W2011089736 cites W2047644723 @default.
- W2011089736 cites W2048451151 @default.
- W2011089736 cites W2049704162 @default.
- W2011089736 cites W2050182391 @default.
- W2011089736 cites W2050725661 @default.
- W2011089736 cites W2053943453 @default.
- W2011089736 cites W2055517776 @default.
- W2011089736 cites W2058576251 @default.
- W2011089736 cites W2059490039 @default.
- W2011089736 cites W2060454420 @default.
- W2011089736 cites W2062510664 @default.
- W2011089736 cites W2070054675 @default.
- W2011089736 cites W2072975767 @default.
- W2011089736 cites W2073703855 @default.
- W2011089736 cites W2079460619 @default.
- W2011089736 cites W2079935930 @default.
- W2011089736 cites W2086957099 @default.
- W2011089736 cites W2093317031 @default.
- W2011089736 cites W2132273889 @default.
- W2011089736 cites W2144860443 @default.
- W2011089736 cites W2150345533 @default.
- W2011089736 cites W2952900127 @default.
- W2011089736 cites W4252282252 @default.
- W2011089736 doi "https://doi.org/10.1021/jp049043i" @default.
- W2011089736 hasPublicationYear "2004" @default.
- W2011089736 type Work @default.
- W2011089736 sameAs 2011089736 @default.
- W2011089736 citedByCount "368" @default.
- W2011089736 countsByYear W20110897362012 @default.
- W2011089736 countsByYear W20110897362013 @default.
- W2011089736 countsByYear W20110897362014 @default.
- W2011089736 countsByYear W20110897362015 @default.
- W2011089736 countsByYear W20110897362016 @default.
- W2011089736 countsByYear W20110897362017 @default.
- W2011089736 countsByYear W20110897362018 @default.
- W2011089736 countsByYear W20110897362019 @default.
- W2011089736 countsByYear W20110897362020 @default.
- W2011089736 countsByYear W20110897362021 @default.
- W2011089736 countsByYear W20110897362022 @default.
- W2011089736 countsByYear W20110897362023 @default.
- W2011089736 crossrefType "journal-article" @default.
- W2011089736 hasAuthorship W2011089736A5013176959 @default.
- W2011089736 hasAuthorship W2011089736A5032478580 @default.
- W2011089736 hasAuthorship W2011089736A5051465026 @default.
- W2011089736 hasAuthorship W2011089736A5063125773 @default.
- W2011089736 hasConcept C11413529 @default.
- W2011089736 hasConcept C121332964 @default.
- W2011089736 hasConcept C147597530 @default.
- W2011089736 hasConcept C152365726 @default.
- W2011089736 hasConcept C178790620 @default.
- W2011089736 hasConcept C179104552 @default.
- W2011089736 hasConcept C184779094 @default.
- W2011089736 hasConcept C185592680 @default.
- W2011089736 hasConcept C22693506 @default.
- W2011089736 hasConcept C24872484 @default.
- W2011089736 hasConcept C26873012 @default.
- W2011089736 hasConcept C3018272316 @default.
- W2011089736 hasConcept C32909587 @default.
- W2011089736 hasConcept C33923547 @default.
- W2011089736 hasConcept C35325081 @default.
- W2011089736 hasConcept C42704618 @default.
- W2011089736 hasConcept C48103436 @default.
- W2011089736 hasConcept C69523127 @default.