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water-10-PP2

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=2-47)

Tags: h-bond, water-cluster


Structure:

30

O         -0.66588       -1.94178        1.76176
H         -1.00808       -2.21678        0.89256
H         -1.13178       -1.08648        1.91846
O         -1.43918       -2.15038       -1.03554
H         -1.95778       -1.31328       -1.09084
H         -1.95688       -2.80888       -1.51464
O          1.34492       -1.69238       -1.44034
H          0.39122       -1.89928       -1.39394
H          1.65712       -1.81248       -0.52144
O         -0.66748        2.09072       -1.34414
H          0.17662        1.72452       -1.67694
H         -0.44648        2.40862       -0.44594
O          1.81452        0.88392       -1.91874
H          1.63092       -0.09228       -1.83424
H          2.38192        0.97722       -2.69364
O          1.92252       -1.60128        1.33186
H          2.42282       -2.18538        1.91456
H          0.96272       -1.72288        1.58666
O         -2.60158        0.32662       -0.98624
H         -1.89388        1.00062       -1.20204
H         -3.39168        0.62152       -1.45544
O          2.30162        1.15842        0.88866
H          2.26422        0.21382        1.14246
H          2.33392        1.13612       -0.08674
O          0.03862        2.48092        1.36376
H          0.22962        3.27372        1.87956
H          0.90582        1.99572        1.28536
O         -1.94918        0.49802        1.86786
H         -2.36858        0.50602        0.98936
H         -1.30068        1.22692        1.81796

save structure as file..



Energies:

method counterpoise corrected remark value
MP2/CBS/CBS no -93.01
MP2/aug-cc-pVDZ no -99.08
MP2/aug-cc-pVTZ no -97.76
MP2/aug-cc-pVQZ no -95.65
CCSD(T)/CBS/CBS no -92.89