. Author manuscript; available in PMC: 2012 Mar 31.

Published in final edited form as: J Phys Chem B. 2011 Mar 10;115(12):3100–3111. doi: 10.1021/jp1121382

Table 1.

Comparisons between different QM models.

No.	QM Model 1	QM Model 2	# of data	AUE^c	RMSE^c
1	Aug-cc-pVQZ + BSSE	aug-cc-pVQZ	70^a	0.1159	0.1434
2	Aug-cc-pVTZ + BSSE	aug-cc-pVTZ	70^a	0.2836	0.3482
3	Aug-cc-pVTZ + BSSE	aug-cc-pVTZ	481	1.0576	1.2643
4	Aug-cc-pVTZ + BSSE	aug-cc-pVTZ	37^b	0.1080	0.1777
5	Aug-cc-pVDZ + BSSE	aug-cc-pVDZ	37^b	0.2185	0.3384
6	cc-pVTZ + BSSE	cc-pVTZ	37^b	0.5058	0.9246
7	cc-pVDZ + BSSE	cc-pVDZ	37^b	0.8049	1.7964
8	Aug-cc-pVTZ + BSSE	aug-cc-pVQZ + BSSE	70^a	0.0276	0.0397
9	Aug-cc-pVTZ + BSSE	aug-cc-pVDZ + BSSE	37^b	0.0302	0.0363
10	Aug-cc-pVTZ + BSSE	cc-pVTZ + BSSE	37^b	0.5007	0.5419
11	Aug-cc-pVTZ + BSSE	cc-pVDZ + BSSE	37^b	0.8504	0.9350
12	Aug-cc-pVDZ + BSSE	cc-pVDZ + BSSE	37^b	0.8750	0.9543

For amino acid pairs having MP2/aug-cc-pVQZ energies, Nos 94–163 in Table S1;

For a subset of charged amino acid pairs, Nos 32–68 in Table S1 of the supporting materials.

AUE: average unsigned error; RMSE: root-mean-square error. All energies are in kcal/mol.