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water-5-CYC

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=2-16)

Tags: h-bond, water-cluster


Structure:

15

O         -1.25876       -1.92002       -0.34906
H         -1.63856       -1.06322       -0.04126
H         -1.79946       -2.17022       -1.10806
O         -2.21496        0.50378        0.45924
H         -1.49466        1.17408        0.52224
H         -2.69616        0.57528        1.29204
O         -0.10936        2.26268        0.56254
H          0.13574        2.70198        1.38584
H          0.71374        1.79938        0.27624
O          2.12914        0.90148       -0.20406
H          1.92084       -0.04832       -0.37116
H          2.57754        1.19728       -1.00576
O          1.43694       -1.69192       -0.67766
H          0.46344       -1.81652       -0.57636
H          1.83454       -2.40572       -0.16476

save structure as file..



Energies:

method counterpoise corrected remark value
MP2/CBS/CBS no -36.38
MP2/aug-cc-pVDZ no -37.68
MP2/aug-cc-pVTZ no -37.56
MP2/aug-cc-pVQZ no -37.05
CCSD(T)/CBS/CBS no -36.01