. 2023 Apr 18;63(9):2810–2827. doi: 10.1021/acs.jcim.2c01510

Table 1. RMSDs of the Relative Energy Differences (ΔΔE, in kJ mol^–1) and Average RMSDs of Atomic Positions (in Å) for the Scatters Depicted in Figure 6 ^a.

	ΔΔE		atomic positions
model	MP2	ωB97X	MP2	ωB97X
GAFF	3.36	7.45	0.087	0.110
GAFF.MOD	4.26	4.05	0.079	0.095
ANI-2x	5.12	2.80	0.080	0.046

The molecular structures used as a reference were excluded from the calculation of the RMSDs of the relative energy differences. The QM references are MP2/6-311++G(2d,p) (MP2) and ωB97X/6-31G* (ωB97X).

Table 1. RMSDs of the Relative Energy Differences (ΔΔE, in kJ mol–1) and Average RMSDs of Atomic Positions (in Å) for the Scatters Depicted in Figure 6a.

Table 1. RMSDs of the Relative Energy Differences (ΔΔE, in kJ mol^–1) and Average RMSDs of Atomic Positions (in Å) for the Scatters Depicted in Figure 6 ^a.