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- W2058055524 abstract "B3LYP/6-31+G(d) and MP2/6-31+G(d) calculations predict markedly different structures for one Tyr–Gly conformer. Calculation of the energy profile for rotation around the glycine Cα–N bond reveals one minimum in the B3LYP profile (ϕgly = 180°) and two in the MP2 profile (∼75° and 280°). Large intramolecular BSSE values are responsible for masking the 180°-minimum in the MP2 profile: approximate elimination of BSSE in the MP2 calculations – by (1) correction using BSSE values from complexes of phenol and N-formylglycine, (2) the application of local MP2, or (3) employing large basis sets (aug-cc-pVTZ/QZ) and density fitting – yields an unambiguous triple-well potential." @default.
- W2058055524 created "2016-06-24" @default.
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- W2058055524 date "2007-07-01" @default.
- W2058055524 modified "2023-10-11" @default.
- W2058055524 title "Insufficient description of dispersion in B3LYP and large basis set superposition errors in MP2 calculations can hide peptide conformers" @default.
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- W2058055524 doi "https://doi.org/10.1016/j.cplett.2007.05.072" @default.
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