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. Author manuscript; available in PMC: 2019 Jun 12.
Published in final edited form as: J Comput Aided Mol Des. 2016 Sep 19;30(11):1129–1138. doi: 10.1007/s10822-016-9964-6

Table 1.

Comparison of Predicted LogP with Experimental LogD.

SAMPL5 ID logD Exp.   B97-1
   B98
   B3PW91
   M05
   M05-2X
   M06
   M06-2X
   M06-HF
   ωB97
   ωB97X-D
DZa TZ QZ   DZ TZ QZ   DZ TZ QZ   DZ TZ QZ   DZ TZ QZ   DZ TZ QZ   DZ TZ QZ   DZ TZ QZ   DZ TZ QZ   DZ TZ QZ
003 1.9 ± 0.1   3.1 2.7 2.6   3.0 2.6 2.5   3.0 2.7 2.6   3.0 2.7 2.6   2.8 1.9 2.0   3.0 2.7 2.7   2.8 2.3 2.3   1.8 1.4 1.3   2.9 2.5 2.4   2.8 2.5 2.4
015 −2.2 ± 0.3   −3.1 −3.6 −3.6   −3.1 −3.6 −3.7   −3.2 −3.6 −3.7   −3.1 −3.5 −3.7   −3.5 −4.6 −4.4   −3.1 −3.4 −3.4   −3.5 −4.0 −3.9   −4.6 −5.3 −5.1   −3.3 −3.9 −4.0   −3.5 −3.9 −3.9
017 2.5 ± 0.3   1.3 1.0 1.0   1.2 1.0 1.0   1.0 0.9 0.9   1.3 1.2 1.1   0.6 −0.1 0.0   1.3 1.2 1.2   0.6 0.3 0.5   −1.0 −1.4 −1.3   0.9 0.6 0.6   0.9 0.7 0.6
020 1.6 ± 0.3   0.9 0.3 0.1   0.9 0.2 0.1   0.8 0.2 0.1   0.9 0.4 0.2   0.5 −0.8 −0.8   0.9 0.4 0.3   0.5 −0.2 −0.2   −0.6 −1.5 −1.6   0.7 −0.1 −0.2   0.6 −0.1 −0.2
037 −1.5 ± 0.1   −3.9 −4.2 −4.3   −4.0 −4.3 −4.4   −4.0 −4.3 −4.3   −3.7 −4.0 −4.1   −4.4 −5.1 −5.0   −4.0 −4.2 −4.2   −4.4 −4.8 −4.7   −5.4 −6.2 −6.0   −4.1 −4.5 −4.5   −4.2 −4.5 −4.5
045 −2.1 ± 0.2   −1.1 −1.5 −1.6   −1.1 −1.6 −1.7   −1.2 −1.6 −1.7   −1.0 −1.4 −1.5   −1.4 −2.4 −2.4   −1.0 −1.4 −1.4   −1.4 −1.9 −1.9   −2.4 −3.1 −3.0   −1.3 −1.8 −1.9   −1.4 −1.8 −1.9
055 −1.5 ± 0.1   −2.6 −3.1 −3.2   −2.7 −3.2 −3.3   −2.7 −3.2 −3.2   −2.6 −3.0 −3.1   −2.9 −−3.8 −3.8   −2.7 −3.1 −3.1   −2.9 −3.4 −3.4   −3.6 −4.2 −4.1   −2.7 −3.2 −3.3   −2.8 −3.3 −3.4
058 0.8 ± 0.1   2.7 2.3 2.2   2.7 2.2 2.2   2.6 2.2 2.2   2.8 2.4 2.3   2.3 1.3 1.3   2.8 2.4 2.4   2.3 1.8 1.8   1.0 0.5 0.4   2.5 2.0 2.0   2.4 2.0 2.0
059 −1.3 ± 0.3   −0.4 −0.5 −0.5   −0.4 −0.5 −0.5   −0.5 −0.6 −0.6   −0.3 −0.4 −0.4   −0.6 −1.0 −1.0   −0.3 −0.4 −0.4   −0.6 −0.8 −0.7   −1.4 −1.5 −1.5   −0.5 −0.7 −0.7   −0.6 −0.7 −0.7
061 −1.5 ± 0.1   −0.8 −1.2 −1.3   −0.8 −1.3 −1.4   −0.9 −1.3 −1.4   −0.7 −1.2 −1.3   −1.0 −1.9 −1.9   −0.8 −1.3 −1.4   −1.0 −1.6 −1.7   −1.7 −2.4 −2.5   −1.0 −1.6 −1.7   −1.0 −1.5 −1.6
068 1.4 ± 0.3   1.5 0.9 0.8   1.5 0.8 0.7   1.4 0.8 0.7   1.6 1.0 0.9   1.2 0.0 0.0   1.7 1.1 1.1   1.2 0.5 0.5   −0.3 −0.8 −1.0   1.3 0.5 0.4   1.2 0.6 0.5
070 1.6 ± 0.3   5.5 5.1 5.0   5.5 5.1 5.0   5.3 4.9 4.9   5.5 5.3 5.0   5.0 4.1 4.0   5.6 5.4 5.3   5.0 4.6 4.6   3.3 2.8 2.6   5.2 4.8 4.7   5.2 4.8 4.7
080 −2.2 ± 0.2   1.1 0.5 0.4   1.0 0.4 0.3   1.1 0.5 0.4   1.2 0.7 0.6   0.8 −0.3 −0.3   1.1 0.5 0.5   0.8 0.1 0.1   0.1 −0.8 −0.7   1.0 0.3 0.2   0.8 0.2 0.2
MSDb 0.5 0.1 0.0 0.5 0.0 −0.1 0.4 0.0 −0.1 0.6 0.2 0.1 0.1 −0.8 −0.8 0.5 0.2 0.2 0.1 −0.4 −0.3 −0.9 −1.5 −1.6 0.3 −0.2 −0.3 0.2 −0.2 −0.3
MADc 1.5 1.5 1.5 1.5 1.5 1.5 1.5 1.5 1.5 1.5 1.5 1.5 1.5 1.6 1.6 1.5 1.5 1.5 1.5 1.5 1.5 1.6 1.9 1.9 1.5 1.5 1.5 1.5 1.5 1.5
a

The columns labeled DZ, TZ, and QZ correspond to the cc-pVDZ, cc-pVTZ, and cc-pVQZ basis sets.

b

The mean signed deviation of the predicted logP from the experimental logD.

c

The mean absolute deviation of the predicted logP from the experimental logD.