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water-5-CA-B

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=2-18)

Tags: h-bond, water-cluster


Structure:

15

O          1.84379       -0.11504       -0.12363
H          1.34249       -0.78144       -0.64713
H          2.76169       -0.20414       -0.40763
O          0.05569       -1.81254       -1.35843
H         -0.73261       -1.32314       -1.03713
H         -0.03131       -2.69024       -0.96553
O         -1.80581       -0.17524       -0.11693
H         -2.72801       -0.32044        0.12677
H         -1.31491       -0.06624        0.73537
O         -0.14231        0.44826        1.95117
H         -0.08431        1.33706        1.55037
H          0.69319        0.05536        1.64437
O          0.05559        2.25186       -0.28463
H         -0.70911        1.75366       -0.61393
H          0.79589        1.64226       -0.45313

save structure as file..
Energies:

method counterpoise corrected remark value
MP2/CBS/CBS no -33.65
MP2/aug-cc-pVDZ no -35.45
MP2/aug-cc-pVTZ no -35.04
MP2/aug-cc-pVQZ no -34.42
CCSD(T)/CBS/CBS no -33.82