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water-3-UUU

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=2-12)

Tags: h-bond, water-cluster


Structure:

9

O         -1.13187       -1.11979       -0.35833
H         -1.76867       -1.58319        0.19837
H         -1.23847       -0.17309       -0.13963
O          1.56013       -0.35109       -0.32593
H          0.77843       -0.93769       -0.31313
H          2.23183       -0.81009        0.19197
O         -0.44827        1.56921        0.01767
H         -0.42977        2.22941        0.72047
H          0.44663        1.17631        0.00857

save structure as file..
Energies:

method counterpoise corrected remark value
MP2/CBS/CBS no -15.17
MP2/aug-cc-pVDZ no -15.63
MP2/aug-cc-pVTZ no -15.55
MP2/aug-cc-pVQZ no -15.38
CCSD(T)/CBS/CBS no -15.09