Table 3.

Quality measures (compared to experimental data [84]) of the three total binding free energies obtained with TPSS-D3/def2-SV(P) minimised structures (TPSS), MD sampled structures (MD), and structures minimised with HF-3c in a COSMO continuum solvent without (Cos) or with four water molecules

		TPSS				MD	Cos	Wat
		∆G tot	∆G tot,Grlx	∆G tot,rlx	∆G tot,CC	∆G tot	∆G tot	∆G tot
MADtr	OAH	11.2	19.3	18.8
	NOH	14.2	17.0	15.0	16.5	14.8	16.1	11.3
	OAM	13.9	17.5	12.0
	NOM	15.9	21.6	19.8	19.8	16.6	16.0	11.8
R 2	OAH	0.01	0.05	0.05
	NOH	0.03	0.08	0.30	0.15	0.01	0.00	0.04
	OAM	0.14	0.01	0.01
	NOM	−0.02	−0.09	−0.02	0.00	−0.08	−0.06	−0.05
τ	OAH	−0.33	−0.07	−0.07
	NOH	0.20	0.20	0.33	0.07	0.20	0.07	0.20
	OAM	0.33	−0.07	−0.33
	NOM	−0.33	−0.47	−0.20	−0.20	−0.20	−0.20	−0.20

A negative value of R ² indicates that R is negative