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water-6-BAG

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=2-23)

Tags: h-bond, water-cluster


Structure:

18

O         -0.74347        1.69528        0.24763
H          0.13813        1.65928       -0.21687
H         -1.01187        2.62118        0.19903
O         -0.11487       -2.03692        0.31843
H         -0.03377       -1.51552        1.13993
H         -0.92247       -1.66862       -0.08997
O          1.61483        1.44548       -0.98307
H          2.39553        1.68068       -0.46577
H          1.73543        0.48028       -1.17757
O          1.87853       -1.21202       -1.31017
H          1.78343       -1.65672       -2.16087
H          1.16953       -1.59782       -0.73297
O          0.01793       -0.02932        2.35453
H         -0.48047        0.02188        3.17893
H         -0.33587        0.68908        1.79423
O         -2.16277       -0.48102       -0.87327
H         -1.81777        0.36818       -0.53077
H         -3.10997       -0.46332       -0.69137

save structure as file..
Energies:

method counterpoise corrected remark value
MP2/CBS/CBS no -44.85
MP2/aug-cc-pVDZ no -47.2
MP2/aug-cc-pVTZ no -46.67
MP2/aug-cc-pVQZ no -45.86
CCSD(T)/CBS/CBS no -44.59