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water-2-Cs

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=2-10)

Tags: h-bond, water-cluster


Structure:

6

O         -1.62893       -0.04138        0.37137
H         -0.69803       -0.09168        0.09337
H         -2.06663       -0.73498       -0.13663
O          1.21457        0.03172       -0.27623
H          1.44927        0.91672       -0.58573
H          1.72977       -0.08038        0.53387

save structure as file..
Energies:

method counterpoise corrected remark value
MP2/CBS/CBS no -5
MP2/aug-cc-pVDZ no -5.26
MP2/aug-cc-pVTZ no -5.19
MP2/aug-cc-pVQZ no -5.1
CCSD(T)/CBS/CBS no -5.03