water-4-S4From 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=2-13) Tags: h-bond, water-cluster Structure:
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O -1.32019 -1.38034 -0.35874 H -1.73839 -1.59494 -1.20154 H -1.48339 -0.41684 -0.23524 O 1.40521 -1.34194 -0.00334 H 0.44761 -1.48074 -0.18804 H 1.61711 -1.97904 0.68986 O 1.30901 1.37056 0.43066 H 1.46721 0.40266 0.33856 H 1.95091 1.78236 -0.16074 O -1.39399 1.35196 -0.06864 H -0.43159 1.49496 0.08506 H -1.82949 1.79136 0.67216 save structure as file.. |
method | counterpoise corrected | remark | value |
MP2/CBS/CBS | no | -27.64 | |
MP2/aug-cc-pVDZ | no | -28.66 | |
MP2/aug-cc-pVTZ | no | -28.54 | |
MP2/aug-cc-pVQZ | no | -28.15 | |
CCSD(T)/CBS/CBS | no | -27.43 |