https://www.selleckchem.com/pr....oducts/pacritinib-sb
In this work, we present two compact basis sets optimized for the calculation of specific rotation augD-3-21G and augT3-3-21G. They are obtained by combining the standard 3-21G basis set with the diffuse functions of aug-cc-pVDZ and aug-cc-pVTZ, respectively, followed by a reoptimization of the exponents of the diffuse functions. The exponent optimization is based on minimization of the root-mean-square relative error (RMSE) of the specific rotation computed at 589.3 nm (the sodium D line, [α]D) with CAM-B3LYP compared with th
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