Home Features All Datasets Advanced search How to cite FAQ Contact

water-5-CA-C

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=2-19)

Tags: h-bond, water-cluster


Structure:

15

O         -0.10070        0.03763        2.15322
H          0.70500       -0.10157        1.62652
H         -0.31380        0.96103        1.94502
O          1.64720        0.06823       -0.22778
H          1.22860       -0.67177       -0.73528
H          2.56420        0.09893       -0.52618
O         -1.85160       -0.56057       -0.05818
H         -1.41190       -0.57577        0.81552
H         -1.74680        0.37533       -0.30138
O         -0.40190        1.98003       -0.09018
H         -0.31750        2.83123       -0.53658
H          0.41950        1.49033       -0.30038
O          0.12720       -1.78967       -1.48298
H         -0.69420       -1.42657       -1.06728
H          0.14670       -2.71677       -1.21408

save structure as file..
Energies:

method counterpoise corrected remark value
MP2/CBS/CBS no -34.59
MP2/aug-cc-pVDZ no -36.33
MP2/aug-cc-pVTZ no -35.94
MP2/aug-cc-pVQZ no -35.34
CCSD(T)/CBS/CBS no -34.69