https://www.selleckchem.com/products/blu-554.html
Density functional theory (DFT) has been considered as a powerful tool for the identification of reaction mechanisms. However, it is still unclear whether the error of DFT calculations would lead to mis-identification of mechanisms. Here, taking the hydrogenation of acetylene and 1,3-butadiene as model reactions and employing a well-trained Bayesian error estimation functional with van der Waals correlation (BEEF-vdW), we try to estimate the error of DFT calculation results statistically, and therefore predict the reliability of the hyd
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