water-10-PP1From 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=2-46) Tags: h-bond, water-cluster Structure:
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O 1.74078 1.59716 -1.49814 H 2.22908 2.18316 -2.08914 H 0.88038 2.04726 -1.32684 O 1.31998 -1.18934 -1.91734 H 1.49988 -0.22974 -1.89044 H 1.69058 -1.52594 -1.07704 O -0.68982 2.59476 -0.72224 H -1.14372 3.37086 -1.07364 H -1.35592 1.84986 -0.78334 O -1.27512 -1.77394 -1.69524 H -0.32252 -1.52884 -1.85604 H -1.53992 -2.30454 -2.45644 O 1.89238 -2.00494 0.72856 H 0.93928 -2.21084 0.93366 H 2.40308 -2.74304 1.08246 O -0.72442 -2.43264 1.03286 H -1.17952 -1.69134 1.48186 H -1.04682 -2.38464 0.11296 O -0.10162 1.80136 2.02506 H -0.29252 2.30226 1.21216 H 0.79878 1.43526 1.85666 O -1.95412 -0.09294 1.99676 H -2.48462 -0.00054 2.79746 H -1.22902 0.59226 2.07466 O -2.42322 0.59166 -0.70354 H -2.10402 -0.20914 -1.16704 H -2.46462 0.32236 0.23576 O 2.32838 0.76496 1.22976 H 2.26938 -0.20664 1.14836 H 2.33958 1.07586 0.30736 save structure as file.. |
| method | counterpoise corrected | remark | value |
| MP2/CBS/CBS | no | -93.06 | |
| MP2/aug-cc-pVDZ | no | -99.21 | |
| MP2/aug-cc-pVTZ | no | -97.89 | |
| MP2/aug-cc-pVQZ | no | -95.75 | |
| CCSD(T)/CBS/CBS | no | -92.89 |