Matches in SemOpenAlex for { <https://semopenalex.org/work/W2314889032> ?p ?o ?g. }
- W2314889032 endingPage "4649" @default.
- W2314889032 startingPage "4640" @default.
- W2314889032 abstract "Scaling factors for Pulay’s scaled quantum mechanical (SQM) scheme have been determined for four different widely used DFT functionals (PBE, B3LYP, B3PW91, and M06-2X) and for two basis sets (6-31++G** and aug-cc-pVTZ) by fitting computed results to 347 fundamental experimental vibrational frequencies of 33 molecules. Measurements in the gas phase and in solid argon matrices were used independently in the fitting procedure in order to provide a simple method of estimating matrix shifts. The accuracy of the new scaling factors is demonstrated on test molecules including hydrogen-bonded systems and molecules containing chlorine and sulfur atoms." @default.
- W2314889032 created "2016-06-24" @default.
- W2314889032 creator A5032204821 @default.
- W2314889032 creator A5042082802 @default.
- W2314889032 creator A5047476119 @default.
- W2314889032 creator A5047787138 @default.
- W2314889032 date "2011-04-15" @default.
- W2314889032 modified "2023-09-27" @default.
- W2314889032 title "Gas-Phase and Ar-Matrix SQM Scaling Factors for Various DFT Functionals with Basis Sets Including Polarization and Diffuse Functions" @default.
- W2314889032 cites W1964211875 @default.
- W2314889032 cites W1965447883 @default.
- W2314889032 cites W1966700278 @default.
- W2314889032 cites W1966810095 @default.
- W2314889032 cites W1967572562 @default.
- W2314889032 cites W1971063822 @default.
- W2314889032 cites W1971275758 @default.
- W2314889032 cites W1972295548 @default.
- W2314889032 cites W1981038635 @default.
- W2314889032 cites W1981368803 @default.
- W2314889032 cites W1983462489 @default.
- W2314889032 cites W1984808148 @default.
- W2314889032 cites W1987122721 @default.
- W2314889032 cites W1987298760 @default.
- W2314889032 cites W1992132166 @default.
- W2314889032 cites W1992716205 @default.
- W2314889032 cites W1993077801 @default.
- W2314889032 cites W1993312151 @default.
- W2314889032 cites W1994746424 @default.
- W2314889032 cites W1995988821 @default.
- W2314889032 cites W1997628213 @default.
- W2314889032 cites W2002481201 @default.
- W2314889032 cites W2003286577 @default.
- W2314889032 cites W2004000828 @default.
- W2314889032 cites W2013186915 @default.
- W2314889032 cites W2014698996 @default.
- W2314889032 cites W2019376574 @default.
- W2314889032 cites W2020895640 @default.
- W2314889032 cites W2021324135 @default.
- W2314889032 cites W2021377183 @default.
- W2314889032 cites W2023271753 @default.
- W2314889032 cites W2023480576 @default.
- W2314889032 cites W2024159052 @default.
- W2314889032 cites W2030609211 @default.
- W2314889032 cites W2030702247 @default.
- W2314889032 cites W2033990154 @default.
- W2314889032 cites W2036070218 @default.
- W2314889032 cites W2046412723 @default.
- W2314889032 cites W2052099987 @default.
- W2314889032 cites W2053527017 @default.
- W2314889032 cites W2054704030 @default.
- W2314889032 cites W2055639835 @default.
- W2314889032 cites W2057196916 @default.
- W2314889032 cites W2063222925 @default.
- W2314889032 cites W2064838673 @default.
- W2314889032 cites W2066621311 @default.
- W2314889032 cites W2069006374 @default.
- W2314889032 cites W2069286832 @default.
- W2314889032 cites W2071107325 @default.
- W2314889032 cites W2080510802 @default.
- W2314889032 cites W2082282360 @default.
- W2314889032 cites W2085336624 @default.
- W2314889032 cites W2093929172 @default.
- W2314889032 cites W2094097494 @default.
- W2314889032 cites W2105575714 @default.
- W2314889032 cites W2112850441 @default.
- W2314889032 cites W2115813718 @default.
- W2314889032 cites W2117894566 @default.
- W2314889032 cites W2126408888 @default.
- W2314889032 cites W2140492656 @default.
- W2314889032 cites W2143981217 @default.
- W2314889032 cites W2146021711 @default.
- W2314889032 cites W2146874745 @default.
- W2314889032 cites W2150697053 @default.
- W2314889032 cites W2162535530 @default.
- W2314889032 cites W2164318957 @default.
- W2314889032 cites W2331368237 @default.
- W2314889032 cites W2949866994 @default.
- W2314889032 cites W3023936924 @default.
- W2314889032 cites W3206606417 @default.
- W2314889032 cites W4211107502 @default.
- W2314889032 doi "https://doi.org/10.1021/jp201907y" @default.
- W2314889032 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/21495661" @default.
- W2314889032 hasPublicationYear "2011" @default.
- W2314889032 type Work @default.
- W2314889032 sameAs 2314889032 @default.
- W2314889032 citedByCount "48" @default.
- W2314889032 countsByYear W23148890322012 @default.
- W2314889032 countsByYear W23148890322013 @default.
- W2314889032 countsByYear W23148890322014 @default.
- W2314889032 countsByYear W23148890322015 @default.
- W2314889032 countsByYear W23148890322016 @default.
- W2314889032 countsByYear W23148890322017 @default.
- W2314889032 countsByYear W23148890322018 @default.
- W2314889032 countsByYear W23148890322019 @default.
- W2314889032 countsByYear W23148890322020 @default.
- W2314889032 countsByYear W23148890322022 @default.
- W2314889032 crossrefType "journal-article" @default.
- W2314889032 hasAuthorship W2314889032A5032204821 @default.