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water-9-D2dDD

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=2-44)

Tags: h-bond, water-cluster


Structure:

27

O          1.59089       -2.25666       -0.00610
H          1.96379       -1.47266        0.44250
H          1.37749       -1.93096       -0.90230
O          2.07379        0.23914        1.26560
H          1.17859        0.27274        1.70080
H          2.70659        0.49554        1.94750
O          0.53599       -0.92966       -2.28970
H         -0.38701       -0.90606       -1.91780
H          0.44019       -1.17156       -3.21890
O         -0.80801       -2.45426        1.15680
H          0.10079       -2.50836        0.75180
H         -0.99281       -3.33016        1.51660
O         -1.82231       -0.93396       -1.01870
H         -2.00801       -0.08796       -0.56560
H         -1.66081       -1.56136       -0.28790
O         -0.38961        0.10694        2.30700
H         -0.63841       -0.81196        2.08700
H         -1.02221        0.65254        1.79980
O         -2.08261        1.48014        0.47650
H         -1.55401        2.18404        0.01660
H         -2.94821        1.87454        0.63950
O          1.58049        1.49354       -1.23870
H          1.84519        1.14654       -0.36470
H          1.29409        0.69824       -1.72910
O         -0.50991        3.15004       -0.90160
H          0.28129        2.57444       -1.07600
H         -0.14531        3.98724       -0.59080

save structure as file..



Energies:

method counterpoise corrected remark value
MP2/CBS/CBS no -81.92
MP2/aug-cc-pVDZ no -87.1
MP2/aug-cc-pVTZ no -85.9
MP2/aug-cc-pVQZ no -84.12
CCSD(T)/CBS/CBS no -81.7