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water-5-CA-A

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=2-17)

Tags: h-bond, water-cluster


Structure:

15

O          0.05779       -1.97966       -0.32416
H         -0.05881       -1.77056        0.62374
H          0.01139       -2.94156       -0.38686
O         -0.15931       -0.34226        1.89564
H          0.60239        0.09544        1.43704
H          0.01219       -0.25346        2.84064
O          1.76089        0.46694        0.17584
H          1.64909       -0.35556       -0.32646
H          1.33679        1.14134       -0.39836
O          0.11909        2.12534       -1.35296
H         -0.66761        1.58174       -1.12326
H          0.11909        2.17434       -2.31656
O         -1.78931        0.29414       -0.48306
H         -1.64291        0.29974        0.47804
H         -1.35071       -0.53596       -0.73926

save structure as file..
Energies:

method counterpoise corrected remark value
MP2/CBS/CBS no -34.46
MP2/aug-cc-pVDZ no -36.15
MP2/aug-cc-pVTZ no -35.75
MP2/aug-cc-pVQZ no -35.18
CCSD(T)/CBS/CBS no -34.54