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water-6-BK-1

From Dataset: Water Clusters - updated

Dataset 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:

18

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..
Energies:

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