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water-7-PR3

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=2-31)

Tags: h-bond, water-cluster


Structure:

21

O         -2.03690        0.45345        0.15109
H         -1.58990        0.28755        1.00209
H         -1.74990        1.36245       -0.08251
O          1.73800       -0.69215       -1.38841
H          0.81200       -0.88325       -1.65191
H          2.23730       -0.63005       -2.21181
O          0.60600       -2.36885        0.77419
H         -0.06120       -2.29225        0.06499
H          1.41610       -2.10255        0.31049
O         -0.14760       -0.19415        2.22589
H         -0.18820       -0.31235        3.18259
H          0.15180       -1.06085        1.85699
O          1.43290        1.49565        0.47839
H          1.63510        0.80205       -0.17701
H          1.02780        1.00175        1.21509
O         -0.93390       -1.36855       -1.40641
H         -1.42120       -0.66115       -0.88951
H         -1.57370       -1.72725       -2.03291
O         -0.79120        2.89325       -0.29111
H         -0.66050        3.48035       -1.04441
H          0.09730        2.51695       -0.08571

save structure as file..
Energies:

method counterpoise corrected remark value
MP2/CBS/CBS no -56.95
MP2/aug-cc-pVDZ no -60.24
MP2/aug-cc-pVTZ no -59.47
MP2/aug-cc-pVQZ no -58.34
CCSD(T)/CBS/CBS no -56.89