Table 2.

Calculated logP_tol/w values with DLPNO-Solv-ccCA and PBE/cc-pV∞Z with the mean unsigned error (MUE), root mean square deviation (RMSD), and the standard deviation (STDEV) of the unsigned errors between each method and the experimental values.

Label	DLPNO-Solv-ccCA	PBE/cc-pV∞Za	Experiment
1	3.95	4.22	3.76
2	3.99	4.03	2.40
3	6.74	6.24	5.51
4	7.76	7.72	5.47
5	6.42	6.69	3.61
6	−3.73	−2.85	−1.23
7	4.45	4.19	4.37
8	0.88	1.35	2.79
9	6.72	7.25	5.05
10	2.51	2.30	2.47
11	1.69	1.22	1.46
12	−1.10	−1.43	−1.59
13	1.28	1.25	0.36
14	1.58	0.82	1.41
15	0.67	−0.83	−0.74
16	5.25	4.00	3.77
MUE	1.19	1.00
RMSD	1.48	1.34
STDEV	0.89	0.90

^aOther density functionals were examined and are shown in the ESI. This column reports the functional and basis set combination that yielded the lowest MUE of those examined.