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water-8-D2d

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=2-42)

Tags: h-bond, water-cluster


Structure:

24

O          0.84476       -2.07753        0.73028
H          1.31596       -1.75693       -0.06322
H         -0.08514       -2.14663        0.43908
O          1.89176       -0.61663       -1.47602
H          1.96846        0.21847       -0.93922
H          2.71196       -0.68693       -1.97962
O         -1.83564       -1.64993       -0.12282
H         -2.64214       -2.17273       -0.03772
H         -1.94874       -0.86793        0.48328
O          0.82676        0.06397        2.33878
H          0.88856       -0.79983        1.84728
H          1.19196       -0.10093        3.21658
O         -1.80974        0.55927        1.39138
H         -1.62174        1.27097        0.74908
H         -0.97964        0.47607        1.89978
O          1.75676        1.54767        0.09628
H          0.92006        1.97267       -0.17552
H          1.55706        1.17687        0.97768
O         -0.88404        2.20117       -0.74082
H         -0.90984        1.44597       -1.38922
H         -1.25964        2.96157       -1.20112
O         -0.79264       -0.03233       -2.21742
H         -1.25154       -0.68993       -1.65942
H          0.14646       -0.29653       -2.16722

save structure as file..



Energies:

method counterpoise corrected remark value
MP2/CBS/CBS no -72.6
MP2/aug-cc-pVDZ no -77.33
MP2/aug-cc-pVTZ no -76.18
MP2/aug-cc-pVQZ no -74.58
CCSD(T)/CBS/CBS no -72.55