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- W2020381922 abstract "In ab initio calculation of ORs of flexible molecules, the input geometries and conformer populations obtained at different levels of theory can yield opposite OR values. Therefore, when at the commonly used DFT/B3LYP/6-31G* level several conformers result, even showing the same sign of OR, additional geometry optimization at a higher level of theory will be absolutely required." @default.
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- W2020381922 date "2010-06-01" @default.
- W2020381922 modified "2023-10-16" @default.
- W2020381922 title "Absolute Configuration through the DFT Simulation of the Optical Rotation. Importance of the Correct Selection of the Input Geometry: A Caveat" @default.
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- W2020381922 doi "https://doi.org/10.1021/jo100401w" @default.
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