Matches in SemOpenAlex for { <https://semopenalex.org/work/W2015242461> ?p ?o ?g. }
- W2015242461 endingPage "1719" @default.
- W2015242461 startingPage "1695" @default.
- W2015242461 abstract "We present extensive computational results on density functional calculations for hydrogen fluoride species (HF)n (with 1≤n≤6) and compare them to results from other approaches and experiments, where available. Among the calculated properties we discuss equilibrium structural parameters, vibrational frequencies, electric dipole moments, IR intensities, dissociation energies, barriers for rearrangement by proton tunneling, NMR chemical shifts and spin couplings for 1H and 19F, and magnetic susceptibilities. It is found that density functional (particularly BLYP) and even more so hybrid approaches (particularly B3LYP) provide useful results. However, we show that due to some characteristic deficiencies, these are in general not competitive with more quantitative results from large basis set MP2 calculations. The calculated magnetic properties do not indicate any “aromaticity” connected to a hypothetical electronic ring current. © 1997 John Wiley & Sons, Inc. J Comput Chem 18: 1695–1719, 1997" @default.
- W2015242461 created "2016-06-24" @default.
- W2015242461 creator A5004104096 @default.
- W2015242461 creator A5010417888 @default.
- W2015242461 creator A5011835456 @default.
- W2015242461 creator A5028405436 @default.
- W2015242461 creator A5043072345 @default.
- W2015242461 creator A5057119611 @default.
- W2015242461 date "1997-11-15" @default.
- W2015242461 modified "2023-10-14" @default.
- W2015242461 title "A critical analysis of electronic density functionals for structural, energetic, dynamic, and magnetic properties of hydrogen fluoride clusters" @default.
- W2015242461 cites W1516933842 @default.
- W2015242461 cites W1936696089 @default.
- W2015242461 cites W1963694171 @default.
- W2015242461 cites W1966245448 @default.
- W2015242461 cites W1966554361 @default.
- W2015242461 cites W1968037081 @default.
- W2015242461 cites W1968566579 @default.
- W2015242461 cites W1968975402 @default.
- W2015242461 cites W1969228012 @default.
- W2015242461 cites W1969864319 @default.
- W2015242461 cites W1970549136 @default.
- W2015242461 cites W1970800994 @default.
- W2015242461 cites W1971346858 @default.
- W2015242461 cites W1971379673 @default.
- W2015242461 cites W1972412388 @default.
- W2015242461 cites W1973581048 @default.
- W2015242461 cites W1973620792 @default.
- W2015242461 cites W1973675819 @default.
- W2015242461 cites W1974850392 @default.
- W2015242461 cites W1974860836 @default.
- W2015242461 cites W1975095425 @default.
- W2015242461 cites W1976597323 @default.
- W2015242461 cites W1978015730 @default.
- W2015242461 cites W1978441827 @default.
- W2015242461 cites W1979021304 @default.
- W2015242461 cites W1980732448 @default.
- W2015242461 cites W1981133835 @default.
- W2015242461 cites W1981972790 @default.
- W2015242461 cites W1982164663 @default.
- W2015242461 cites W1982356449 @default.
- W2015242461 cites W1982944469 @default.
- W2015242461 cites W1984769451 @default.
- W2015242461 cites W1984862742 @default.
- W2015242461 cites W1985305274 @default.
- W2015242461 cites W1985644977 @default.
- W2015242461 cites W1985913617 @default.
- W2015242461 cites W1986014297 @default.
- W2015242461 cites W1986086272 @default.
- W2015242461 cites W1986537983 @default.
- W2015242461 cites W1986903004 @default.
- W2015242461 cites W1987218113 @default.
- W2015242461 cites W1988591687 @default.
- W2015242461 cites W1991537667 @default.
- W2015242461 cites W1992529179 @default.
- W2015242461 cites W1992748746 @default.
- W2015242461 cites W1993978623 @default.
- W2015242461 cites W1996954258 @default.
- W2015242461 cites W2001438378 @default.
- W2015242461 cites W2001504644 @default.
- W2015242461 cites W2002757090 @default.
- W2015242461 cites W2003232277 @default.
- W2015242461 cites W2003561591 @default.
- W2015242461 cites W2004536404 @default.
- W2015242461 cites W2005156316 @default.
- W2015242461 cites W2006806329 @default.
- W2015242461 cites W2007682454 @default.
- W2015242461 cites W2008007954 @default.
- W2015242461 cites W2008301053 @default.
- W2015242461 cites W2008382162 @default.
- W2015242461 cites W2008458651 @default.
- W2015242461 cites W2009218509 @default.
- W2015242461 cites W2012315751 @default.
- W2015242461 cites W2014156704 @default.
- W2015242461 cites W2014936180 @default.
- W2015242461 cites W2015318504 @default.
- W2015242461 cites W2017524986 @default.
- W2015242461 cites W2018830646 @default.
- W2015242461 cites W2018917728 @default.
- W2015242461 cites W2019135090 @default.
- W2015242461 cites W2019786890 @default.
- W2015242461 cites W2020318433 @default.
- W2015242461 cites W2020895640 @default.
- W2015242461 cites W2023271753 @default.
- W2015242461 cites W2023716263 @default.
- W2015242461 cites W2024109052 @default.
- W2015242461 cites W2024123685 @default.
- W2015242461 cites W2024829729 @default.
- W2015242461 cites W2026419230 @default.
- W2015242461 cites W2026907619 @default.
- W2015242461 cites W2029042254 @default.
- W2015242461 cites W2029599963 @default.
- W2015242461 cites W2030228386 @default.
- W2015242461 cites W2030279887 @default.
- W2015242461 cites W2030437539 @default.
- W2015242461 cites W2030687437 @default.
- W2015242461 cites W2030935675 @default.
- W2015242461 cites W2033094787 @default.