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water-4-Ci

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=2-14)

Tags: h-bond, water-cluster


Structure:

12

O          1.39868       -1.34774       -0.12067
H          1.65578       -2.01444        0.52783
H          0.43717       -1.49494       -0.27167
O          1.31918        1.31006        0.57663
H          1.47618        0.36556        0.34493
H          1.99548        1.80066        0.09423
O         -1.39872        1.34796        0.12003
H         -0.43722        1.49516        0.27143
H         -1.65532        2.01416       -0.52907
O         -1.31942       -1.31014       -0.57607
H         -1.47632       -0.36564       -0.34467
H         -1.99542       -1.80064       -0.09297

save structure as file..
Energies:

method counterpoise corrected remark value
MP2/CBS/CBS no -26.8
MP2/aug-cc-pVDZ no -27.84
MP2/aug-cc-pVTZ no -27.71
MP2/aug-cc-pVQZ no -27.32
CCSD(T)/CBS/CBS no -26.58