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water-5-FR-B

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=2-21)

Tags: h-bond, water-cluster


Structure:

15

O         -1.32243        0.59037        0.90663
H         -1.45523       -0.20793        0.33723
H         -2.04913        0.57577        1.54073
O         -1.39863       -1.63223       -0.64977
H         -0.44823       -1.89543       -0.67967
H         -1.64863       -1.52953       -1.57657
O          1.30577       -2.00243       -0.72337
H          1.80877       -2.69053       -0.27147
H          1.55767       -1.16063       -0.27377
O          1.60977        0.35717        0.62673
H          1.46147        1.16127        0.09423
H          0.78327        0.32217        1.13713
O          0.16347        2.58237       -0.45147
H          0.16867        3.44907       -0.02697
H         -0.53653        2.08057        0.01033

save structure as file..
Energies:

method counterpoise corrected remark value
MP2/CBS/CBS no -34.95
MP2/aug-cc-pVDZ no -36.47
MP2/aug-cc-pVTZ no -36.17
MP2/aug-cc-pVQZ no -35.63
CCSD(T)/CBS/CBS no -34.88