water-5-FR-CFrom 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=2-22) Tags: h-bond, water-cluster Structure:
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O 1.43791 -1.95305 -0.15367 H 0.48771 -2.04965 -0.37587 H 1.64141 -2.72235 0.39203 O -1.36189 -1.89445 -0.54687 H -1.51469 -0.95345 -0.32147 H -1.93019 -2.38015 0.06343 O -1.35999 0.78675 0.35063 H -1.92069 1.14825 1.04813 H -0.45689 0.67515 0.75753 O 1.22651 0.59525 0.97853 H 1.41951 1.22695 0.26193 H 1.47001 -0.28235 0.61313 O 0.59981 2.41115 -1.17637 H 0.53181 3.34765 -0.95067 H -0.27039 2.04425 -0.94037 save structure as file.. |
method | counterpoise corrected | remark | value |
MP2/CBS/CBS | no | -32.42 | |
MP2/aug-cc-pVDZ | no | -34.07 | |
MP2/aug-cc-pVTZ | no | -33.73 | |
MP2/aug-cc-pVQZ | no | -33.15 | |
CCSD(T)/CBS/CBS | no | -32.44 |