Emerging Conformational-Analysis Protocols from the RTCONF55-16K Reaction Thermochemistry Conformational Benchmark Set
收藏NIAID Data Ecosystem2026-05-02 收录
下载链接：
https://figshare.com/articles/dataset/Emerging_Conformational-Analysis_Protocols_from_the_RTCONF55-16K_Reaction_Thermochemistry_Conformational_Benchmark_Set/26068342
下载链接
链接失效反馈官方服务：
资源简介：
RTCONF55-16K
is a new, reactive conformational data set based on
cost-efficient methods to assess different conformational analysis
protocols. Our reference calculations underpinned the accuracy of
the CENSO (Grimme et al. J. Phys. Chem. A, 2021, 125, 4039) procedure and resulted in 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,
adding only 0.4–0.7 kcal/mol absolute error
to the relative free energy estimates.
创建时间：
2024-09-10
