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Abstract
Here, we provide a new, realistic reactive conformational analysis benchmark set (RTCONF-16) based on state-of-the-art and cost-efficient methods to assess different protocols. Our comprehensive reference calculations were used to underpin the accuracy of the CENSO (JPCA, 2021, 125, 4039) procedure and to provide alternative recipes with different cost-accuracy compromises. Our general-purpose and economical protocols (CENSO-light and zero, respectively), were found to be 10-30 times faster than the original algorithm while adding only 0.4-0.7 kcal/mol absolute error to the relative free energy estimates.
Supplementary materials
Title
Emerging conformational-analysis protocols from the RTCONF-16K reaction thermochemistry conformational benchmark set: Supplementary Data
Description
Here we give a detailed description of the RTCONF-16K benchmark set. We also provide computational details and further analysis of the accuracy of applied protocols.
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