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water-6-CC

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=2-29)

Tags: h-bond, water-cluster


Structure:

18

O          0.16151        2.68014        0.33887
H          0.15441        3.14764        1.18267
H         -0.71439        2.22824        0.29707
O         -2.37769       -1.25616        0.34227
H         -1.57149       -1.76056        0.08037
H         -2.68199       -1.68416        1.15147
O          2.37581        1.25514       -0.34393
H          2.68001        1.68134       -1.15413
H          1.57121        1.76164       -0.08123
O         -0.16139       -2.67826       -0.34043
H          0.71521       -2.22786       -0.29773
H         -0.15519       -3.14416       -1.18513
O          2.27191       -1.46176       -0.28273
H          2.88361       -1.70536        0.42227
H          2.30001       -0.47596       -0.30983
O         -2.27099        1.46124        0.28617
H         -2.88119        1.70334       -0.42063
H         -2.29929        0.47554        0.31467

save structure as file..
Energies:

method counterpoise corrected remark value
MP2/CBS/CBS no -45.09
MP2/aug-cc-pVDZ no -46.59
MP2/aug-cc-pVTZ no -46.41
MP2/aug-cc-pVQZ no -45.84
CCSD(T)/CBS/CBS no -44.6