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water-5-FR-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=2-20)

Tags: h-bond, water-cluster


Structure:

15

O          1.56145       -1.74294       -0.59077
H          0.59395       -1.91244       -0.57957
H          1.76525       -1.58834       -1.52187
O         -1.21465       -1.96274       -0.39767
H         -1.43345       -1.10404        0.01993
H         -1.52545       -2.62574        0.23163
O         -1.32745        0.56796        0.84243
H         -1.80735        0.79696        1.64793
H         -0.36505        0.53266        1.09613
O          1.34295        0.58056        0.97163
H          1.32735        1.26686        0.28053
H          1.58425       -0.23524        0.48163
O          0.12675        2.29596       -1.02307
H          0.01225        3.24316       -0.87467
H         -0.64075        1.88736       -0.58427

save structure as file..
Energies:

method counterpoise corrected remark value
MP2/CBS/CBS no -33.11
MP2/aug-cc-pVDZ no -34.87
MP2/aug-cc-pVTZ no -34.44
MP2/aug-cc-pVQZ no -33.85
CCSD(T)/CBS/CBS no -33.13