Benchmarking PBE+D3 and SCAN+rVV10 methods using potential energy surfaces generated with MP2+ΔCCSD(T) calculation

Chen Jie^{1, 2}, Xie Weiyu³, Li Kaihang¹, Zhang Shengbai⁴, Sun Yi-Yang^{2, †}

Comparison of deviations of the PBE+D3, SCAN, SCAN+rVV10 interaction energies from the benchmark on (a) Gly-Gly-d, (b) Gly-U-d, (c) U-U-d, (d) Gly-Gly-θ, (e) Gly-U-θ, (f) U-U-θ . The arrows in (a)–(c) mark the equilibrium distances of the benchmark. The mean average deviation (in units of kcal/mol) of each method from the benchmark is also shown in the figure.