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water-7-CH3

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=2-35)

Tags: h-bond, water-cluster


Structure:

21

O         -3.17147       -1.67496       -0.17623
H         -3.64347       -2.16636        0.50747
H         -3.33107       -0.73216        0.04267
O         -3.19637        1.06124        0.38227
H         -2.27587        1.33204        0.18927
H         -3.74567        1.72974       -0.04423
O         -0.37767       -1.31486        0.08317
H         -1.29897       -1.62136       -0.03443
H         -0.42857       -0.35856       -0.09933
O          3.44023        0.09734        0.11807
H          4.13243        0.23714       -0.53943
H          2.97613       -0.72586       -0.17433
O          1.81113        2.18974        0.69387
H          1.89463        2.35434        1.64107
H          2.42843        1.43974        0.50917
O         -0.54297        1.51854       -0.40783
H         -0.41057        1.75414       -1.33473
H          0.28303        1.82294        0.04957
O          2.07143       -2.10876       -0.70033
H          2.26073       -2.92116       -0.21473
H          1.12443       -1.91286       -0.49093

save structure as file..



Energies:

method counterpoise corrected remark value
MP2/CBS/CBS no -53.39
MP2/aug-cc-pVDZ no -55.76
MP2/aug-cc-pVTZ no -55.37
MP2/aug-cc-pVQZ no -54.51
CCSD(T)/CBS/CBS no -53.08