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water-7-BI1

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=2-33)

Tags: h-bond, water-cluster


Structure:

21

O         -0.01283        0.39619        0.12562
H         -0.44513       -0.31051       -0.40958
H          0.55437       -0.09081        0.76902
O         -3.83203       -0.42591       -0.31968
H         -4.39213       -0.90631        0.30232
H         -3.42443        0.29359        0.21542
O         -2.37313        1.37449        1.15252
H         -1.46473        1.11769        0.86822
H         -2.40923        2.33289        1.04832
O          2.12517        1.37269       -1.31908
H          1.28967        1.12899       -0.85578
H          2.20577        2.32699       -1.20248
O         -1.47153       -1.49031       -1.23258
H         -1.48283       -1.52291       -2.19708
H         -2.38313       -1.22071       -0.97398
O          3.73597       -0.50961       -0.08668
H          4.63357       -0.19661        0.07632
H          3.29897        0.20789       -0.59808
O          1.72937       -1.01641        1.72862
H          2.54597       -0.89221        1.19432
H          1.57227       -1.96911        1.71422

save structure as file..
Energies:

method counterpoise corrected remark value
MP2/CBS/CBS no -53.68
MP2/aug-cc-pVDZ no -56.32
MP2/aug-cc-pVTZ no -55.83
MP2/aug-cc-pVQZ no -54.89
CCSD(T)/CBS/CBS no -53.4