water-7-HM1From 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=2-38) Tags: h-bond, water-cluster Structure:
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O -0.30394 2.87899 -0.21086 H 0.46766 2.30249 -0.43616 H -0.32334 3.54579 -0.90776 O 3.44096 -0.14251 1.04714 H 3.33176 -0.17961 2.00514 H 2.82066 -0.81011 0.69584 O 1.77686 1.27199 -0.85476 H 1.51856 0.33669 -0.95096 H 2.48776 1.20089 -0.19336 O -0.76484 -2.71371 0.02914 H -0.89374 -3.22091 0.83934 H -1.53974 -2.10211 -0.01336 O -2.89604 -1.05001 -0.06646 H -3.48214 -1.08721 -0.83166 H -2.77334 -0.08671 0.11144 O 1.60516 -1.58001 -0.57126 H 0.74966 -2.01621 -0.33246 H 1.98196 -2.13551 -1.26496 O -2.61344 1.60419 0.42054 H -1.77544 2.06579 0.17524 H -2.81504 1.91789 1.31014 save structure as file.. |
method | counterpoise corrected | remark | value |
MP2/CBS/CBS | no | -52.7 | |
MP2/aug-cc-pVDZ | no | -54.8 | |
MP2/aug-cc-pVTZ | no | -54.39 | |
MP2/aug-cc-pVQZ | no | -53.64 | |
CCSD(T)/CBS/CBS | no | -52.35 |