Fig. 2: Comparison of dimer interaction energies. | Nature Communications

Fig. 2: Comparison of dimer interaction energies.

From: Elevating density functional theory to chemical accuracy for water simulations through a density-corrected many-body formalism

Fig. 2

a Errors in 2-body energies calculated with SCAN and DC-SCAN relative to CCSD(T)-F12b values for dimers with an oxygen−oxygen distance shorter than 5.5 Å which were extracted from an NPT simulation of liquid water carried out with MB-pol79−81 at ambient conditions. b CCSD(T)-F12b, SCAN and DC-SCAN interaction energies calculated for an unrelaxed scan of the water dimer along the O ⋯ H distance. The inset of panel (b) shows the errors associated with DC-SCAN and SCAN relative to the CCSD(T)-F12b reference values as a function of r(O ⋯ H).

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