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water-4-S4

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=2-13)

Tags: h-bond, water-cluster


Structure:

12

O         -1.32019       -1.38034       -0.35874
H         -1.73839       -1.59494       -1.20154
H         -1.48339       -0.41684       -0.23524
O          1.40521       -1.34194       -0.00334
H          0.44761       -1.48074       -0.18804
H          1.61711       -1.97904        0.68986
O          1.30901        1.37056        0.43066
H          1.46721        0.40266        0.33856
H          1.95091        1.78236       -0.16074
O         -1.39399        1.35196       -0.06864
H         -0.43159        1.49496        0.08506
H         -1.82949        1.79136        0.67216

save structure as file..
Energies:

method counterpoise corrected remark value
MP2/CBS/CBS no -27.64
MP2/aug-cc-pVDZ no -28.66
MP2/aug-cc-pVTZ no -28.54
MP2/aug-cc-pVQZ no -28.15
CCSD(T)/CBS/CBS no -27.43