10.22541/au.159189857.70478172
Referee ReportPaper by Folmsbee and Hutchison is a great example of reproducible benchmark paper and weel suited for IJQC special issue. Both codes and data are available on GitHub. This paper compares the accuracy of various computational methods to evaluate single point energies of molecular conformers. Authors used DLPNO-CCSD(T) as a reference level of theory and benchmarked small-molecule force fields, semiempirical, DFT and several emerging machine learning (ML) techniques. This paper provides computational chemists with a substantial body of high accuracy data. Overall this…