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02 Water ... MeOH (1.25)

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 1.25)

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    2.849604196   0.041520811   0.112376315
H    3.217587020  -0.530556592   0.789904642
C    3.314609267  -0.430109105  -1.149782795
H    2.883792172   0.220984586  -1.902896827
H    4.400572954  -0.379316244  -1.224094723
H    2.986266649  -1.449978602  -1.348863429

save structure as file..



Energies:

method counterpoise corrected remark value
CCSD(T)/CBS yes -3.94