By considering a large number of diverse organic molecules with many poses per molecule, we seek to sample a wide variety of conformer energy preferences (e.g., intramolecular hydrogen and halogen bonding, electrostatic interactions, etc.). While using optimized low-energy conformers may under-estimate the degree of correlation for high-energy structures,\cite{Sharapa_2018} we believe the current metric is a difficult but useful comparison. Regardless of excluding high-energy geometries, many computational predictions rely on Boltzmann-weighted averages of multiple thermally accessible conformers, including NMR  prediction, even understanding the effects of dipole moments on solvent viscosity.\cite{Vo_2019}

Comparison of single points vs. DLPNO-CCSD(T)

For comparison, we considered a wide variety of currently available computational methods:
In the case of B3LYP and PBE dispersion-corrected functionals, we also considered both the commonly-used double-zeta def2-SVP and triple-zeta def2-TZVP basis sets to understand the effects of basis set size.
Since some basis sets (i.e., cc-pVTZ) did not support iodine, and some calculations failed to converge, using only the set of molecules in which one or more methods were not run leaves 6511 entries. Of those, 9 molecules (out of 690) had 2 or fewer poses and were also removed, leaving 681 unique molecules and ~6500 entries for comparison.
[ table of correlations R^2]