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For example, the H-C bond lengths in fully optimized QCISD structures are 1.217 Å (6-31G(d)), 1.165 Å (6-31+G(d)), 1.240 Å (6-311G-(d,p)), 1.169 Å (6-311+G(d,p)), 1.234 Å (6-311 G(df,p)), 1.167 Å (6-311+G(df,p)), 1.223 Å (6-311G(2d,f,p)) and 1.163 Å (6-311+G(2df,p)).
-
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72
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85033167439
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note
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It has been pointed out that the 6-311G basis set is actually double-ζ in the s-space, i.e., 6-311G, but triple-ζ in the p-space: Grev, R. S.; Schaefer, H. F. J. Chem. Phys. 1989, 91, 7305.
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- are influenced by crystal field effects, in which case the better results obtained with QCISD/6-31G(d) geometries may be apparent rather than real.
-
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81
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85033175911
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note
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17O hfcc's obtained with a modified aug-cc-pVDZ basis set in which the p-shell but not the s-shell is decontracted are -27.2 and -45.4 G, respectively.
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