water-9-D2dDDFrom 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=2-44) Tags: h-bond, water-cluster Structure:
27
O 1.59089 -2.25666 -0.00610 H 1.96379 -1.47266 0.44250 H 1.37749 -1.93096 -0.90230 O 2.07379 0.23914 1.26560 H 1.17859 0.27274 1.70080 H 2.70659 0.49554 1.94750 O 0.53599 -0.92966 -2.28970 H -0.38701 -0.90606 -1.91780 H 0.44019 -1.17156 -3.21890 O -0.80801 -2.45426 1.15680 H 0.10079 -2.50836 0.75180 H -0.99281 -3.33016 1.51660 O -1.82231 -0.93396 -1.01870 H -2.00801 -0.08796 -0.56560 H -1.66081 -1.56136 -0.28790 O -0.38961 0.10694 2.30700 H -0.63841 -0.81196 2.08700 H -1.02221 0.65254 1.79980 O -2.08261 1.48014 0.47650 H -1.55401 2.18404 0.01660 H -2.94821 1.87454 0.63950 O 1.58049 1.49354 -1.23870 H 1.84519 1.14654 -0.36470 H 1.29409 0.69824 -1.72910 O -0.50991 3.15004 -0.90160 H 0.28129 2.57444 -1.07600 H -0.14531 3.98724 -0.59080 save structure as file.. |
| method | counterpoise corrected | remark | value |
| MP2/CBS/CBS | no | -81.92 | |
| MP2/aug-cc-pVDZ | no | -87.1 | |
| MP2/aug-cc-pVTZ | no | -85.9 | |
| MP2/aug-cc-pVQZ | no | -84.12 | |
| CCSD(T)/CBS/CBS | no | -81.7 |