Supplementary Information For: Explicit Microsolvation as a "Conformational Chaperone" for openCOSMO-RS Solvation Energy Predictions
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Supplementary data archive for https://doi.org/10.1039/d6cp01697a Contains: All molecular geometries, found with the GOAT/CENSO pipeline, the default openCOSMO-RS workflow, and COSMOconf All .cosmo output files Boltzmann weights for conformer ensembles Explicitly solvated complexes with and without the explicit water molecule present Sigma profiles and their comparisons
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Zenodo创建时间：
2026-10-23
