. 2019 Feb 8;15(3):1743–1760. doi: 10.1021/acs.jctc.8b01265

MRCI Methods for the SKF Set Relative to Back-Corrected Experiment^a.

	OM2	OM2-D3T	ODM2	OM3	OM3-D3T	ODM3
count^b	68	67	65	66	66	65
MAE	0.26	0.26	0.25	0.27	0.27	0.27

Experimental values were back-corrected with (TD)DFT ΔZVPE values to directly compare them with theoretical calculations, which do not include ZPVE-corrections, see ref (55) for the reasons.

Some calculations could not be converged which reduces the total count of successful computations to less than 68. Tests have confirmed that this practically does not affect the overall statistics.

Table 14. Mean Absolute Errors (MAEs) in 0–0 Transition Energies (eV) Calculated with the OMx/MRCI, OMx-D3T/MRCI, and ODMx/MRCI Methods for the SKF Set Relative to Back-Corrected Experimenta.

Table 14. Mean Absolute Errors (MAEs) in 0–0 Transition Energies (eV) Calculated with the OMx/MRCI, OMx-D3T/MRCI, and ODMx/MRCI Methods for the SKF Set Relative to Back-Corrected Experiment^a.