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- W2102756306 abstract "Different exchange-correlation potential combinations have been applied to the structural investigation of the planar form of formamide and of its two transition states. The rotational barrier of 18.3 kcal mol−1 obtained with the Becke3 exchange-Lee, Yang, Parr correlation potential compares well with the MP2 result of 18.7 kcal mol−1. The geometrical structure obtained is in good agreement with both MP2 results and experiments." @default.
- W2102756306 created "2016-06-24" @default.
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- W2102756306 date "1996-01-01" @default.
- W2102756306 modified "2023-10-12" @default.
- W2102756306 title "Density functional studies of internal rotation: formamide as a prototype of the peptide bond" @default.
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- W2102756306 doi "https://doi.org/10.1016/0022-2860(95)09094-0" @default.
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