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• W3193669740 endingPage "7395" @default.
• W3193669740 startingPage "7382" @default.
• W3193669740 abstract "Density functional theory (DFT) functionals for calculations of binding energies (BEs) of the polyethylene (PE) chains cross-linked by selected metal atoms (M) are benchmarked against DLPNO–CCSD(T) and DLPNO–CCSD(T1) data. PEX-M-PEX complexes as compared with plain parallel PEX···PEX chains with X = 3–9 carbon atoms are model species characterized by a cooperative effect of covalent C-M-C bonds and interchain dispersion interactions. The accuracy of DLPNO–CC methods was assessed by a comparison of BEs with the canonical CCSD(T) results for small PE3-M-PE3 complexes. Functionals for PEX···PEX and closed-shell PEX-M-PEX complexes (M = Be, Mg, Zn) were benchmarked against DLPNO–CCSD(T) BEs; open-shell complexes (M = Li, Ag, Au) were benchmarked against the DLPNO–CCSD(T1) method with iterative triples. Three dispersion corrections were combined with 25 DFT functionals for calculations of BEs with respect to PEX-M and PEX fragments employing def2-TZVPP and def2-QZVPP basis sets. Accuracy to within 5% for the closed-shell PEX-M-PEX complexes was achieved with five functionals. Less accurate are functionals for the open-shell PEX-M-PEX complexes; only two functionals deviate by less than 15% from DLPNO–CCSD(T1). Particularly problematic were PEX-Li-PEX complexes. A reasonable overall performance across all complexes in terms of the mean absolute percentage error is found for the range-separated hybrid functionals ωB97X-D3 and CAM-B3LYP/D3(BJ)-ABC." @default.
• W3193669740 created "2021-08-30" @default.
• W3193669740 creator A5037208653 @default.
• W3193669740 creator A5038610790 @default.
• W3193669740 creator A5067559032 @default.
• W3193669740 date "2021-08-24" @default.
• W3193669740 modified "2023-10-16" @default.
• W3193669740 title "DFT Functionals for Modeling of Polyethylene Chains Cross-Linked by Metal Atoms. DLPNO–CCSD(T) Benchmark Calculations" @default.
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