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- W3035185967 abstract "The performance of the MP2.5 method (MP2 augmented by scaled MP3 correction) is tested for the set of atmospheric reactions including both closed- and open-shell species. The reactions include series of halogen substituted hydrocarbons CHnX4-n (n = 1–3, X = Cl, Br, I) reacting with OH radical. Both the UHF and ROHF reference wave functions for the open-shell molecules are considered. MP2/cc-pVTZ optimized geometries were used for the calculation of the reaction energies. The accuracy of MP2.5 is discussed in terms of differences between MP2.5/cc-pVTZ and CCSD(T)/cc-pVTZ energies. Simple a priori diagnostic based on the analysis of the coupled-cluster excitation amplitudes calculated at lower CCSD/cc-pVDZ level is introduced. The method seems to be a promising extension of MP2.5 from the realm of intermolecular interactions to chemical reactivity." @default.
- W3035185967 created "2020-06-19" @default.
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- W3035185967 date "2020-09-01" @default.
- W3035185967 modified "2023-10-14" @default.
- W3035185967 title "On the applicability of the MP2.5 approximation for open-shell systems. Case study of atmospheric reactivity" @default.
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- W3035185967 doi "https://doi.org/10.1016/j.comptc.2020.112901" @default.
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