water-6-BK-2From 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=2-25) Tags: h-bond, water-cluster Structure:
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O 2.17293 1.43957 -0.25833 H 3.06403 1.70497 -0.00013 H 2.26613 0.50357 -0.56873 O 2.20403 -1.18883 -0.87953 H 2.02413 -1.51613 -1.76923 H 1.42813 -1.48173 -0.33603 O 0.08583 -1.67893 0.73777 H 0.01783 -0.81293 1.17657 H -0.75757 -1.74633 0.24217 O -2.27177 -1.49033 -0.76793 H -3.11417 -1.86223 -0.47933 H -2.37237 -0.51963 -0.65483 O -2.23077 1.23177 -0.24643 H -2.11167 1.86957 -0.96103 H -1.43427 1.33357 0.31637 O 0.04013 1.18147 1.37107 H 0.11733 1.65587 2.20767 H 0.87203 1.37677 0.86997 save structure as file.. |
method | counterpoise corrected | remark | value |
MP2/CBS/CBS | no | -45.4 | |
MP2/aug-cc-pVDZ | no | -47.67 | |
MP2/aug-cc-pVTZ | no | -47.23 | |
MP2/aug-cc-pVQZ | no | -46.43 | |
CCSD(T)/CBS/CBS | no | -45.14 |