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- W2783286502 abstract "The performance of ab initio methods (MP2, DFT/B3LYP, random-phase approximation (RPA), CCSD(T) and QCISD(T)) in predicting interaction energy of XH⋯π (XH = HCCH, HCl, HF; π = C2H2, C2H4, C6H6) hydrogen complexes are assessed systematically. The CCSD(T)/CBS benchmarks of interaction energy are reported. It is found that RPA agrees well with CCSD(T)/CBS benchmarks and experimental results. CCSD(T) and QCISD(T) perform the best only when compared with CCSD(T)/CBS benchmarks, MP2 performs well only for experimental data. B3LYP provides the worst accuracy. Additionally, the equilibrium structure, interaction type of XH⋯π hydrogen complexes are investigated by the natural bond orbital (NBO) and the non-covalent interaction index (NCI)." @default.
- W2783286502 created "2018-01-26" @default.
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- W2783286502 date "2018-02-01" @default.
- W2783286502 modified "2023-09-25" @default.
- W2783286502 title "Ab initio calculations, structure, NBO and NCI analyses of X H⋯π interactions" @default.
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- W2783286502 doi "https://doi.org/10.1016/j.cplett.2018.01.015" @default.
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