Figure 2.

Assessment of various methods on the MBD23–594 data set for chemical bond dissociation. (a) Detailed depiction of calculated potential energy curves during C–C bond cleavage in ethane (C₂H₆), exemplifying method’s performance. (b) 23 bond dissociation reactions encompassed within MBD23–594, which are categorized into three subsets based on the type of bond being broken. (c) Comprehensive comparison of Mean Absolute Errors (MAEs) of these methods across three critical regions: equilibrium, middle, and the dissociation limit. All calculations were performed employing the def2-QZVPP basis set. For benchmarking, reference data were prepared using the CCSD(T) method extrapolated to the complete basis set limit (CBS) for the equilibrium region and the NVEPT2 method for the middle and dissociation limit regions.