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. 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 7.

Optimized O...O distances using CP-OPT (Å) for water dimer

Basis B3LYP M05 M05-2X M06 M06-2X B2PLYP B2PLYPD X3LYP MPWB1K B97D
Functions
aug-cc-pV5Z 574 2.921 2.922 2.917 2.912 2.900 2.916 2.893 2.907 2.916 2.940
cc-pV5Z 402 2.924 2.924 2.919 2.919 2.909 2.917 2.896 2.910 2.918 2.944
aug-cc-pVQZ 344 2.921 2.922 2.918 2.911 2.900 2.916 2.893 2.907 2.916 2.940
cc-pVQZ 230 2.935 2.933 2.926 2.920 2.910 2.930 2.908 2.920 2.926 2.957
aug-cc-pVTZ 184 2.923 2.915 2.920 2.913 2.907 2.918 2.895 2.909 2.918 2.942
6-311++G(3df,2p) 118 2.934 2.920 2.931 2.911 2.909 2.936 2.915 2.919 2.928 2.953
cc-pVTZ 116 2.950 2.934 2.947 2.930 2.929 2.950 2.929 2.935 2.939 2.971
aug-cc-pVDZ 82 2.927 2.919 2.935 2.913 2.913 2.938 2.914 2.913 2.922 2.942
6-311++G(d,p) 72 2.941 2.923 2.937 2.911 2.920 2.958 2.937 2.925 2.935 2.964
D95++(d,p) 64 2.910 2.911 2.920 2.903 2.909 2.933 2.908 2.895 2.913 2.924
6-31++G(d,p) 62 2.934 2.928 2.938 2.924 2.920 2.951 2.927 2.920 2.922 2.943
6-311G(d,p) 60 2.978 2.960 2.961 2.938 2.948 2.989 2.972 2.964 2.958 3.018
D95(d,p) 52 2.892 2.901 2.898 2.892 2.893 2.914 2.895 2.882 2.893 2.903
6-31G(d,p) 50 2.937 2.933 2.934 2.923 2.921 2.948 2.929 2.927 2.919 2.948
cc-pVDZ 48 2.982 2.967 2.977 2.952 2.965 2.996 2.978 2.968 2.963 3.011
6-31G(d) 38 2.912 2.915 2.909 2.912 2.893 2.926 2.905 2.900 2.896 2.914