Home Features All Datasets Advanced search How to cite FAQ Contact

water-6-CB-1

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=2-27)

Tags: h-bond, water-cluster


Structure:

18

O          0.05762       -2.41498        1.07129
H          0.30222       -3.34768        1.08379
H          0.90642       -1.92818        0.94519
O          2.38772       -1.05478        0.69229
H          2.30672       -0.26788        0.10289
H          2.84922       -0.72518        1.47289
O          2.16842        1.11852       -0.93921
H          1.35912        1.66762       -0.81631
H          2.22172        0.95842       -1.88881
O         -2.17768       -1.44608       -0.15131
H         -2.22568       -1.83118       -1.03431
H         -1.36668       -1.83348        0.25319
O         -0.05838        2.60992       -0.44361
H         -0.31258        3.38922       -0.95161
H         -0.90338        2.13292       -0.26561
O         -2.38058        1.26722        0.03149
H         -2.30898        0.28582       -0.03631
H         -2.82518        1.41972        0.87409

save structure as file..
Energies:

method counterpoise corrected remark value
MP2/CBS/CBS no -44.06
MP2/aug-cc-pVDZ no -45.61
MP2/aug-cc-pVTZ no -45.44
MP2/aug-cc-pVQZ no -44.84
CCSD(T)/CBS/CBS no -43.57