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• W2564983523 endingPage "9997" @default.
• W2564983523 startingPage "9982" @default.
• W2564983523 abstract "Acquisition of highly accurate energetic data for chromium-containing molecules and various chromium carbonyl complexes is a major step toward calibrating bond energies and thermal isomerization energies from mechanisms for Cr-centered photochromic materials being developed in our laboratories. The performance of six density functionals in conjunction with seven basis sets, utilizing Gaussian-type orbitals, has been evaluated for the calculation of gas-phase enthalpies of formation and enthalpies of reaction at 298.15 K on various chromium-containing systems. Nineteen molecules were examined: Cr(CO)6, Cr(CO)5, Cr(CO)5(C2H4), Cr(CO)5(C2ClH3), Cr(CO)5(cis-(C2Cl2H2)), Cr(CO)5(gem-(C2Cl2H2)), Cr(CO)5(trans-(C2Cl2H2)), Cr(CO)5(C2Cl3H), Cr(CO)5(C2Cl4), CrO2, CrF2, CrCl2, CrCl4, CrBr2, CrBr4, CrOCl2, CrO2Cl2, CrOF2, and CrO2F2. The performance of 69 density functionals in conjunction with a single basis set utilizing Slater-type orbitals (STO) and a zeroth-order relativistic approximation was also evaluated for the same test set. Values derived from density functional theory were compared to experimental values where available, or values derived from the correlation consistent composite approach (ccCA). When all reactions were considered, the functionals that exhibited the smallest mean absolute deviations (MADs, in kcal mol-1) from ccCA-derived values were B97-1 (6.9), VS98 (9.0), and KCIS (9.4) in conjunction with quadruple-ζ STO basis sets and B97-1 (9.3) in conjunction with cc-pVTZ basis sets. When considering only the set of gas-phase reaction enthalpies (ΔrH°gas), the functional that exhibited the smallest MADs from ccCA-derived values were B97-1 in conjunction with cc-pVTZ basis sets (9.1) and PBEPBE in conjunction with polarized valence triple-ζ basis set/effective core potential combination for Cr and augmented and multiple polarized triple-ζ Pople style basis sets (9.5). Also of interest, certainly because of known cancellation of errors, PBEPBE with the least-computationally expensive basis set combination considered in the present study (valence double-ζ basis set/effective core potential combination for Cr and singly-polarized double-ζ Pople style basis sets) also provided reasonable accuracy (11.1). An increase in basis set size was found to have an improvement in accuracy for the best performing functional (B97-1)." @default.
• W2564983523 created "2017-01-06" @default.
• W2564983523 creator A5074578908 @default.
• W2564983523 creator A5078787564 @default.
• W2564983523 creator A5080441380 @default.
• W2564983523 creator A5086648451 @default.
• W2564983523 date "2016-12-12" @default.
• W2564983523 modified "2023-09-26" @default.
• W2564983523 title "Calibrating Reaction Enthalpies: Use of Density Functional Theory and the Correlation Consistent Composite Approach in the Design of Photochromic Materials" @default.
• W2564983523 cites W1504338885 @default.
• W2564983523 cites W1563033401 @default.
• W2564983523 cites W1600920748 @default.
• W2564983523 cites W1908170464 @default.
• W2564983523 cites W1964543711 @default.
• W2564983523 cites W1964837435 @default.
• W2564983523 cites W1966182479 @default.
• W2564983523 cites W1966792574 @default.
• W2564983523 cites W1968074774 @default.
• W2564983523 cites W1969832582 @default.
• W2564983523 cites W1970000657 @default.
• W2564983523 cites W1970292201 @default.
• W2564983523 cites W1971063822 @default.
• W2564983523 cites W1971275758 @default.
• W2564983523 cites W1975180250 @default.
• W2564983523 cites W1975702269 @default.
• W2564983523 cites W1975708211 @default.
• W2564983523 cites W1976007296 @default.
• W2564983523 cites W1977437723 @default.
• W2564983523 cites W1978519105 @default.
• W2564983523 cites W1978756330 @default.
• W2564983523 cites W1979565807 @default.
• W2564983523 cites W1980625065 @default.
• W2564983523 cites W1981353016 @default.
• W2564983523 cites W1981368803 @default.
• W2564983523 cites W1981451973 @default.
• W2564983523 cites W1981745234 @default.
• W2564983523 cites W1982630587 @default.
• W2564983523 cites W1986922602 @default.
• W2564983523 cites W1987017694 @default.
• W2564983523 cites W1988030753 @default.
• W2564983523 cites W1988627092 @default.
• W2564983523 cites W1990037649 @default.
• W2564983523 cites W1990471208 @default.
• W2564983523 cites W1991149034 @default.
• W2564983523 cites W1992869712 @default.
• W2564983523 cites W1994240164 @default.
• W2564983523 cites W1994337387 @default.
• W2564983523 cites W1995179797 @default.
• W2564983523 cites W1995464323 @default.
• W2564983523 cites W1996095059 @default.
• W2564983523 cites W1998249803 @default.
• W2564983523 cites W1998866028 @default.
• W2564983523 cites W2000403946 @default.
• W2564983523 cites W2000500972 @default.
• W2564983523 cites W2001208751 @default.
• W2564983523 cites W2001634670 @default.
• W2564983523 cites W2002458791 @default.
• W2564983523 cites W2008423326 @default.
• W2564983523 cites W2010014827 @default.
• W2564983523 cites W2013692023 @default.
• W2564983523 cites W2013732865 @default.
• W2564983523 cites W2016351523 @default.
• W2564983523 cites W2016354935 @default.
• W2564983523 cites W2016841413 @default.
• W2564983523 cites W2016995279 @default.
• W2564983523 cites W2018796396 @default.
• W2564983523 cites W2021231925 @default.
• W2564983523 cites W2022461886 @default.
• W2564983523 cites W2023271753 @default.
• W2564983523 cites W2023390323 @default.
• W2564983523 cites W2024034443 @default.
• W2564983523 cites W2025625522 @default.
• W2564983523 cites W2030687437 @default.
• W2564983523 cites W2031514230 @default.
• W2564983523 cites W2031551268 @default.
• W2564983523 cites W2032719166 @default.
• W2564983523 cites W2034063056 @default.
• W2564983523 cites W2037215106 @default.
• W2564983523 cites W2038533471 @default.
• W2564983523 cites W2040311348 @default.
• W2564983523 cites W2042137668 @default.
• W2564983523 cites W2043858812 @default.
• W2564983523 cites W2044490585 @default.
• W2564983523 cites W2044591029 @default.
• W2564983523 cites W2047524879 @default.
• W2564983523 cites W2047644723 @default.
• W2564983523 cites W2048451151 @default.
• W2564983523 cites W2048633939 @default.
• W2564983523 cites W2050023492 @default.
• W2564983523 cites W2050557384 @default.
• W2564983523 cites W2050889869 @default.
• W2564983523 cites W2051146701 @default.
• W2564983523 cites W2052573265 @default.
• W2564983523 cites W2054704030 @default.
• W2564983523 cites W2055770627 @default.
• W2564983523 cites W2057270834 @default.
• W2564983523 cites W2059175253 @default.
• W2564983523 cites W2060268638 @default.

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