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water-6-PR

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=2-30)

Tags: h-bond, water-cluster


Structure:

18

O         -1.79811       -1.11803        0.29643
H         -1.60791       -1.24303       -0.64937
H         -1.90481       -0.14133        0.33103
O         -1.49921        1.63167       -0.11147
H         -1.23721        1.33877       -1.00197
H         -0.64911        1.77147        0.34383
O         -0.60861       -0.21643       -2.21377
H         -0.54641       -0.30363       -3.17257
H          0.31869       -0.28453       -1.88357
O          1.81129       -0.36793       -0.93297
H          1.92129        0.49077       -0.49267
H          1.58999       -0.94653       -0.17997
O          0.57579       -1.27763        1.49293
H         -0.34651       -1.31923        1.11233
H          0.61399       -1.96433        2.16943
O          1.06539        1.44067        1.26373
H          1.37399        1.97167        2.00813
H          0.92749        0.53757        1.62053

save structure as file..
Energies:

method counterpoise corrected remark value
MP2/CBS/CBS no -46.02
MP2/aug-cc-pVDZ no -48.67
MP2/aug-cc-pVTZ no -48
MP2/aug-cc-pVQZ no -47.11
CCSD(T)/CBS/CBS no -46.14