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water-5-FR-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=2-22)

Tags: h-bond, water-cluster


Structure:

15

O          1.43791       -1.95305       -0.15367
H          0.48771       -2.04965       -0.37587
H          1.64141       -2.72235        0.39203
O         -1.36189       -1.89445       -0.54687
H         -1.51469       -0.95345       -0.32147
H         -1.93019       -2.38015        0.06343
O         -1.35999        0.78675        0.35063
H         -1.92069        1.14825        1.04813
H         -0.45689        0.67515        0.75753
O          1.22651        0.59525        0.97853
H          1.41951        1.22695        0.26193
H          1.47001       -0.28235        0.61313
O          0.59981        2.41115       -1.17637
H          0.53181        3.34765       -0.95067
H         -0.27039        2.04425       -0.94037

save structure as file..



Energies:

method counterpoise corrected remark value
MP2/CBS/CBS no -32.42
MP2/aug-cc-pVDZ no -34.07
MP2/aug-cc-pVTZ no -33.73
MP2/aug-cc-pVQZ no -33.15
CCSD(T)/CBS/CBS no -32.44