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water-7-CA2

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=2-37)

Tags: h-bond, water-cluster


Structure:

21

O         -2.44170       -1.63553       -0.54199
H         -3.28290       -1.86083       -0.12939
H         -1.75940       -1.72473        0.16161
O          0.56520        1.05157        1.83121
H          0.77470        1.39827        2.70731
H          1.43730        0.96627        1.37041
O         -1.08240        2.41437       -0.03069
H         -1.94110        2.58457        0.37581
H         -0.53300        2.04687        0.69081
O         -0.99870        0.31747       -1.92249
H         -1.67440       -0.28513       -1.55159
H         -1.06600        1.11637       -1.35999
O         -0.19500       -1.67133        1.04891
H          0.39370       -1.64863        0.27181
H         -0.04370       -0.80253        1.46271
O          2.79190        0.54517        0.36421
H          2.36280        0.01827       -0.34899
H          3.45340       -0.04813        0.74151
O          1.25450       -0.93833       -1.35589
H          1.55130       -1.40823       -2.14479
H          0.43350       -0.43573       -1.64049

save structure as file..
Energies:

method counterpoise corrected remark value
MP2/CBS/CBS no -55.04
MP2/aug-cc-pVDZ no -58.13
MP2/aug-cc-pVTZ no -57.46
MP2/aug-cc-pVQZ no -56.38
CCSD(T)/CBS/CBS no -54.88