water-6-BK-1From 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=2-24) Tags: h-bond, water-cluster Structure:
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O -2.46557 -1.25995 0.27464 H -3.10787 -1.76475 -0.23856 H -1.59027 -1.44595 -0.15216 O -0.06527 -1.42365 -0.94636 H 0.71813 -1.68105 -0.41606 H 0.09053 -0.48185 -1.13586 O 2.23433 -1.74905 0.62684 H 3.04253 -2.13085 0.26334 H 2.42133 -0.78865 0.70254 O 2.42443 1.02535 0.62684 H 1.62093 1.30875 0.14194 H 2.43163 1.55465 1.43334 O -2.29767 1.43655 0.27944 H -2.48167 0.46425 0.30834 H -2.46007 1.74795 1.17814 O 0.13263 1.49825 -0.88316 H 0.10223 2.11595 -1.62406 H -0.75027 1.57405 -0.43916 save structure as file.. |
method | counterpoise corrected | remark | value |
MP2/CBS/CBS | no | -45.77 | |
MP2/aug-cc-pVDZ | no | -47.92 | |
MP2/aug-cc-pVTZ | no | -47.52 | |
MP2/aug-cc-pVQZ | no | -46.75 | |
CCSD(T)/CBS/CBS | no | -45.51 |