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water-4-Py

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=2-15)

Tags: h-bond, water-cluster


Structure:

12

O          1.64293       -0.31429        0.72092
H          1.35033        0.42881        0.15752
H          2.59073       -0.18659        0.84522
O         -1.75747        0.21311        0.84372
H         -1.45837        0.23551        1.76222
H         -1.40477       -0.63249        0.49152
O          0.03963        1.28881       -0.91638
H         -0.70197        1.14211       -0.28528
H         -0.08137        2.17951       -1.26548
O         -0.36937       -1.72189       -0.70638
H         -0.33487       -1.03929       -1.39408
H          0.48453       -1.59329       -0.25348

save structure as file..
Energies:

method counterpoise corrected remark value
MP2/CBS/CBS no -23.81
MP2/aug-cc-pVDZ no -24.94
MP2/aug-cc-pVTZ no -24.66
MP2/aug-cc-pVQZ no -24.28
CCSD(T)/CBS/CBS no -23.88