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02 Water ... MeOH (1.05)

From Dataset: S66x8: Dissociation curves for the S66 dataset

Dataset reference: Řezáč, J., Riley, K.E., Hobza, P., J. Chem. Theory Comput. (2011), DOI: 10.1021/ct2002946

Optimization level: MP2/cc-pVTZ (intermolecular distance scaled by 1.05)

Tags: h-bond


Structure:

9

O   -0.525329794  -0.050971084  -0.314516861
H   -0.942006633   0.747901631   0.011252816
H    0.403696525   0.059785981  -0.073568368
O    2.458274922   0.044443119   0.082626378
H    2.826257746  -0.527634284   0.760154705
C    2.923279993  -0.427186797  -1.179532732
H    2.492462898   0.223906894  -1.932646764
H    4.009243680  -0.376393936  -1.253844660
H    2.594937375  -1.447056294  -1.378613366

save structure as file..



Energies:

method counterpoise corrected remark value
CCSD(T)/CBS yes -5.38