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. 2021 Jun 24;12:3927. doi: 10.1038/s41467-021-24119-3

Fig. 5. Δmin is shown between pairs of methods.

Fig. 5

Δmin takes into account the error estimates for CCSD(T) and FN-DMC to show smallest differences with respect to these reference methods. The DFT methods have no quantified uncertainty estimates associated with them. The compared methods are: CCSD(T), FN-DMC, PBE0+MBD and PBE0+D4. The supramolecular complexes are those in the L7 data set and the C60@[6]CPPA buckyball-ring complex.