water-7-PR2From 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=2-40) Tags: h-bond, water-cluster Structure:
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O 1.27244 -0.65140 -1.74746 H 1.47334 -1.38150 -1.13586 H 1.54334 0.14060 -1.24786 O -1.34376 -1.42660 -1.09866 H -0.55846 -1.03410 -1.54006 H -0.91576 -2.12550 -0.57206 O 0.51654 -0.25220 1.88684 H 1.02084 0.42600 1.39824 H -0.41036 0.00020 1.72154 O -0.82256 2.67370 -0.38806 H -1.36426 1.95060 0.00014 H -1.14346 2.75930 -1.29476 O -2.02956 0.42790 0.67464 H -2.95356 0.34860 0.94164 H -1.87546 -0.28940 -0.00456 O 1.64304 1.61130 0.01024 H 0.82144 2.12910 -0.17026 H 2.34764 2.26280 0.11044 O 0.81874 -2.53200 0.44024 H 0.76394 -1.77310 1.07344 H 1.19584 -3.26430 0.94214 save structure as file.. |
| method | counterpoise corrected | remark | value |
| MP2/CBS/CBS | no | -57.09 | |
| MP2/aug-cc-pVDZ | no | -60.44 | |
| MP2/aug-cc-pVTZ | no | -59.65 | |
| MP2/aug-cc-pVQZ | no | -58.5 | |
| CCSD(T)/CBS/CBS | no | -57.1 |