Matches in SemOpenAlex for { <https://semopenalex.org/work/W2010638739> ?p ?o ?g. }
- W2010638739 endingPage "1485" @default.
- W2010638739 startingPage "1472" @default.
- W2010638739 abstract "Although coupled cluster theory coupled to large basis sets can reach impressive accuracies for thermochemical and spectroscopic properties, it is still limited to small/medium sized molecules. Density functional theory (DFT) represents the working option for systems composed of hundreds to thousands heavy atoms. In this context, investigations are required aimed at characterizing the performances of the different density functionals (DF). This work focuses on the study of DFT performances in the prediction of spectroscopic properties, with particular attention to the vibrational problem, by focusing on the CH2F2 molecule as a test case. An extensive and systematic investigation is performed on several DFT model chemistries by testing their predictions of molecular constants and vibrational frequencies and intensities against CCSD(T)/aug-cc-pCVQZ data. B3LYP, B3PW91, B97-1, PBE0, TPSSh, M05, M05-2X, and B2PLYP DFs are used in conjunction with a variety of basis sets. Anharmonic frequencies are derived from the VPT2 treatment of anharmonic- and hybrid CCSD(T)/DFT-force fields. A software for VPT2 computations is also presented. © 2014 Wiley Periodicals, Inc." @default.
- W2010638739 created "2016-06-24" @default.
- W2010638739 creator A5019823581 @default.
- W2010638739 date "2014-05-28" @default.
- W2010638739 modified "2023-10-16" @default.
- W2010638739 title "What are the spectroscopic properties of HFC-32? Answers from DFT" @default.
- W2010638739 cites W1577629249 @default.
- W2010638739 cites W1964104169 @default.
- W2010638739 cites W1964378799 @default.
- W2010638739 cites W1964453225 @default.
- W2010638739 cites W1966016820 @default.
- W2010638739 cites W1966700278 @default.
- W2010638739 cites W1970623278 @default.
- W2010638739 cites W1971275758 @default.
- W2010638739 cites W1976011815 @default.
- W2010638739 cites W1980803935 @default.
- W2010638739 cites W1981745234 @default.
- W2010638739 cites W1982595063 @default.
- W2010638739 cites W1987366862 @default.
- W2010638739 cites W1988091937 @default.
- W2010638739 cites W1988835593 @default.
- W2010638739 cites W1989623518 @default.
- W2010638739 cites W1990835215 @default.
- W2010638739 cites W1993077801 @default.
- W2010638739 cites W1993712759 @default.
- W2010638739 cites W1995128648 @default.
- W2010638739 cites W2001781331 @default.
- W2010638739 cites W2001969935 @default.
- W2010638739 cites W2003286577 @default.
- W2010638739 cites W2003634435 @default.
- W2010638739 cites W2008423326 @default.
- W2010638739 cites W2009460404 @default.
- W2010638739 cites W2010988172 @default.
- W2010638739 cites W2011594632 @default.
- W2010638739 cites W2012458244 @default.
- W2010638739 cites W2014228857 @default.
- W2010638739 cites W2014306916 @default.
- W2010638739 cites W2016963276 @default.
- W2010638739 cites W2018120102 @default.
- W2010638739 cites W2019146913 @default.
- W2010638739 cites W2021324135 @default.
- W2010638739 cites W2023271753 @default.
- W2010638739 cites W2025078334 @default.
- W2010638739 cites W2025161994 @default.
- W2010638739 cites W2027240813 @default.
- W2010638739 cites W2028388745 @default.
- W2010638739 cites W2032719166 @default.
- W2010638739 cites W2034815131 @default.
- W2010638739 cites W2037570317 @default.
- W2010638739 cites W2038315676 @default.
- W2010638739 cites W2038573794 @default.
- W2010638739 cites W2041958314 @default.
- W2010638739 cites W2043535587 @default.
- W2010638739 cites W2044591029 @default.
- W2010638739 cites W2044940178 @default.
- W2010638739 cites W2045913910 @default.
- W2010638739 cites W2046412723 @default.
- W2010638739 cites W2050120408 @default.
- W2010638739 cites W2052453368 @default.
- W2010638739 cites W2052573265 @default.
- W2010638739 cites W2052585006 @default.
- W2010638739 cites W2053009674 @default.
- W2010638739 cites W2054312045 @default.
- W2010638739 cites W2055714796 @default.
- W2010638739 cites W2055787813 @default.
- W2010638739 cites W2056914149 @default.
- W2010638739 cites W2057344714 @default.
- W2010638739 cites W2058210956 @default.
- W2010638739 cites W2058363175 @default.
- W2010638739 cites W2059988026 @default.
- W2010638739 cites W2060079271 @default.
- W2010638739 cites W2061234880 @default.
- W2010638739 cites W2063083963 @default.
- W2010638739 cites W2063267830 @default.
- W2010638739 cites W2065285187 @default.
- W2010638739 cites W2065760468 @default.
- W2010638739 cites W2066965810 @default.
- W2010638739 cites W2067825165 @default.
- W2010638739 cites W2068783998 @default.
- W2010638739 cites W2069006374 @default.
- W2010638739 cites W2071098829 @default.
- W2010638739 cites W2072522281 @default.
- W2010638739 cites W2073140493 @default.
- W2010638739 cites W2073617172 @default.
- W2010638739 cites W2077964575 @default.
- W2010638739 cites W2078146196 @default.
- W2010638739 cites W2078146328 @default.
- W2010638739 cites W2079460619 @default.
- W2010638739 cites W2080864929 @default.
- W2010638739 cites W2081065068 @default.
- W2010638739 cites W2082364038 @default.
- W2010638739 cites W2084138028 @default.
- W2010638739 cites W2087310180 @default.
- W2010638739 cites W2088440641 @default.
- W2010638739 cites W2088669042 @default.
- W2010638739 cites W2092157292 @default.
- W2010638739 cites W2092930273 @default.
- W2010638739 cites W2094642658 @default.