Home Features All Datasets Advanced search How to cite FAQ Contact

water-6-CA

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=2-26)

Tags: h-bond, water-cluster


Structure:

18

O          0.74406       -1.20529       -1.33714
H          1.59616       -0.84469       -0.99614
H          0.98376       -1.81999       -2.04104
O         -0.86664        1.20781       -1.17484
H         -0.41784        0.41231       -1.51434
H         -1.71984        0.86171       -0.83984
O          0.62886        1.41881        1.03566
H          0.04506        1.48771        0.23006
H          0.56306        2.27261        1.48026
O         -0.62844       -1.24019        1.24126
H         -0.18474       -1.46479        0.40306
H         -0.19434       -0.40579        1.49326
O          2.78016        0.11211       -0.08904
H          2.16106        0.68411        0.41646
H          3.33216       -0.31169        0.57996
O         -2.91244       -0.00629        0.28756
H         -2.23494       -0.58619        0.70336
H         -3.67514       -0.57229        0.12156

save structure as file..
Energies:

method counterpoise corrected remark value
MP2/CBS/CBS no -45.98
MP2/aug-cc-pVDZ no -48.42
MP2/aug-cc-pVTZ no -47.91
MP2/aug-cc-pVQZ no -47.06
CCSD(T)/CBS/CBS no -45.93