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water-6-CB-2

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=2-28)

Tags: h-bond, water-cluster


Structure:

18

O         -2.23515        1.40378        0.82251
H         -2.34935        1.54538        1.77021
H         -2.25655        0.42508        0.71121
O         -2.18785       -1.30242        0.50051
H         -1.47275       -1.68642       -0.05879
H         -2.95655       -1.86462        0.35091
O         -0.15595       -2.36052       -0.98359
H          0.74085       -2.05742       -0.70449
H         -0.14335       -2.30032       -1.94619
O         -0.00845        2.54928       -0.25239
H         -0.26005        2.78758       -1.15259
H         -0.81925        2.14018        0.13421
O          2.31915       -1.49432       -0.23289
H          2.67645       -1.90722        0.56271
H          2.34295       -0.52742       -0.04459
O          2.28495        1.17828        0.30441
H          1.46825        1.68238        0.07941
H          3.01265        1.78878        0.13951

save structure as file..
Energies:

method counterpoise corrected remark value
MP2/CBS/CBS no -43.99
MP2/aug-cc-pVDZ no -45.49
MP2/aug-cc-pVTZ no -45.35
MP2/aug-cc-pVQZ no -44.76
CCSD(T)/CBS/CBS no -43.51