. Author manuscript; available in PMC: 2012 Jun 1.

Published in final edited form as: J Comput Chem. 2011 Feb 15;32(8):1519–1527. doi: 10.1002/jcc.21729

Table 5.

Uncorrected optimized O...O distances (Å) for water dimer.^a

	Basis	B3LYP	M05	M05-2X	M06	M06-2X	B2PLYP	B2PLYPD	X3LYP	MPWB1K	B97D
	Functions
aug-cc-pV5Z	574	2.919	2.918	2.909	2.902	2.894	2.906	2.883	2.905	2.912	2.931
cc-pV5Z	402	2.915	2.916	2.914	2.904	2.898	2.909	2.887	2.901	2.911	2.930
aug-cc-pVQZ	344	2.919	2.919	2.908	2.901	2.894	2.906	2.883	2.905	2.912	2.931
cc-pVQZ	230	2.913	2.916	2.911	2.903	2.899	2.904	2.882	2.899	2.907	2.927
aug-cc-pVTZ	184	2.912	2.908	2.918	2.902	2.895	2.907	2.884	2.897	2.913	2.931
6-311++G(3df,2p)	118	2.918	2.919	2.912	2.900	2.890	2.911	2.888	2.904	2.911	2.929
cc-pVTZ	116	2.909	2.905	2.917	2.898	2.899	2.902	2.880	2.895	2.906	2.917
aug-cc-pVDZ	82	2.912	2.906	2.920	2.902	2.895	2.910	2.886	2.897	2.905	2.930
6-311++G(d,p)	72	2.899	2.891	2.895	2.882	2.883	2.899	2.881	2.887	2.892	2.917
D95++(d,p)	64	2.879	2.885	2.888	2.880	2.878	2.884	2.866	2.867	2.881	2.891
6-31++G(d,p)	62	2.886	2.890	2.895	2.886	2.877	2.888	2.871	2.874	2.880	2.894
6-311G(d,p)	60	2.886	2.792	2.872	2.758	2.869	2.886	2.814	2.774	2.874	2.902
D95(d,p)	52	2.869	2.883	2.877	2.876	2.871	2.878	2.859	2.858	2.868	2.875
6-31G(d,p)	50	2.785	2.793	2.856	2.773	2.855	2.882	2.810	2.773	2.868	2.866
cc-pVDZ	48	2.771	2.778	2.888	2.757	2.882	2.886	2.802	2.759	2.878	2.878
6-31G(d)	38	2.777	2.788	2.746	2.768	2.734	2.874	2.805	2.767	2.857	2.849

Values in bold correspond structure B in figure 1.