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water-7-CH1

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=2-41)

Tags: h-bond, water-cluster


Structure:

21

O         -0.10640       -1.53530       -1.02361
H          0.16770       -2.01060       -1.81801
H          0.59730       -1.73230       -0.35271
O         -2.82020       -1.44120       -0.40071
H         -1.86530       -1.58890       -0.56901
H         -3.01590       -1.94610        0.39779
O         -3.03220        1.32670       -0.49831
H         -3.09160        0.34840       -0.44151
H         -3.66660        1.57200       -1.18301
O         -0.28680        1.36160       -1.12481
H         -1.23720        1.47350       -0.91461
H         -0.17790        0.39450       -1.17331
O          1.47940        2.39570        0.64099
H          0.81090        2.06620       -0.01271
H          0.96580        2.88780        1.29279
O          3.01880        0.34290        1.47899
H          2.47190        1.12050        1.20159
H          3.90800        0.54110        1.16129
O          1.85680       -1.97840        0.74869
H          2.31090       -1.14010        1.01709
H          1.71270       -2.45790        1.57319

save structure as file..



Energies:

method counterpoise corrected remark value
MP2/CBS/CBS no -54.76
MP2/aug-cc-pVDZ no -57.26
MP2/aug-cc-pVTZ no -56.82
MP2/aug-cc-pVQZ no -55.91
CCSD(T)/CBS/CBS no -54.38