water-8-D2dFrom Dataset: Water Clusters - updatedDataset reference: Temelso, B., Archer, K.A., Shields, G. C. J. Phys. Chem. A, 115(43), 12034-12046 (2011) Optimization level: MP2/aug-cc-pVDZ (Actually used RI-MP2, but the difference b/n RI-MP2 and MP2 binding energies was less than 0.06 kcal/mol for (H2O)n=2-42) Tags: h-bond, water-cluster Structure:
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O 0.84476 -2.07753 0.73028 H 1.31596 -1.75693 -0.06322 H -0.08514 -2.14663 0.43908 O 1.89176 -0.61663 -1.47602 H 1.96846 0.21847 -0.93922 H 2.71196 -0.68693 -1.97962 O -1.83564 -1.64993 -0.12282 H -2.64214 -2.17273 -0.03772 H -1.94874 -0.86793 0.48328 O 0.82676 0.06397 2.33878 H 0.88856 -0.79983 1.84728 H 1.19196 -0.10093 3.21658 O -1.80974 0.55927 1.39138 H -1.62174 1.27097 0.74908 H -0.97964 0.47607 1.89978 O 1.75676 1.54767 0.09628 H 0.92006 1.97267 -0.17552 H 1.55706 1.17687 0.97768 O -0.88404 2.20117 -0.74082 H -0.90984 1.44597 -1.38922 H -1.25964 2.96157 -1.20112 O -0.79264 -0.03233 -2.21742 H -1.25154 -0.68993 -1.65942 H 0.14646 -0.29653 -2.16722 save structure as file.. |
| method | counterpoise corrected | remark | value |
| MP2/CBS/CBS | no | -72.6 | |
| MP2/aug-cc-pVDZ | no | -77.33 | |
| MP2/aug-cc-pVTZ | no | -76.18 | |
| MP2/aug-cc-pVQZ | no | -74.58 | |
| CCSD(T)/CBS/CBS | no | -72.55 |