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water-6-BK-2

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=2-25)

Tags: h-bond, water-cluster


Structure:

18

O          2.17293        1.43957       -0.25833
H          3.06403        1.70497       -0.00013
H          2.26613        0.50357       -0.56873
O          2.20403       -1.18883       -0.87953
H          2.02413       -1.51613       -1.76923
H          1.42813       -1.48173       -0.33603
O          0.08583       -1.67893        0.73777
H          0.01783       -0.81293        1.17657
H         -0.75757       -1.74633        0.24217
O         -2.27177       -1.49033       -0.76793
H         -3.11417       -1.86223       -0.47933
H         -2.37237       -0.51963       -0.65483
O         -2.23077        1.23177       -0.24643
H         -2.11167        1.86957       -0.96103
H         -1.43427        1.33357        0.31637
O          0.04013        1.18147        1.37107
H          0.11733        1.65587        2.20767
H          0.87203        1.37677        0.86997

save structure as file..



Energies:

method counterpoise corrected remark value
MP2/CBS/CBS no -45.4
MP2/aug-cc-pVDZ no -47.67
MP2/aug-cc-pVTZ no -47.23
MP2/aug-cc-pVQZ no -46.43
CCSD(T)/CBS/CBS no -45.14