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water-3-UUD

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=2-11)

Tags: h-bond, water-cluster


Structure:

9

O         -1.38183       -0.79188       -0.17297
H         -0.45433       -1.10048       -0.23187
H         -1.81183       -1.39808        0.44213
O          1.41257       -0.77648       -0.31737
H          1.22807        0.17372       -0.17317
H          1.93037       -1.04028        0.45363
O          0.01887        1.60382        0.21583
H         -0.73003        0.98002        0.13523
H         -0.21183        2.34962       -0.35147

save structure as file..
Energies:

method counterpoise corrected remark value
MP2/CBS/CBS no -15.72
MP2/aug-cc-pVDZ no -16.2
MP2/aug-cc-pVTZ no -16.14
MP2/aug-cc-pVQZ no -15.96
CCSD(T)/CBS/CBS no -15.7