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08 MeOH ... Water (0.90)

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 0.9)

Tags: h-bond


Structure:

9

O   -0.786562022   0.045168441  -0.007189119
H    0.177706774   0.012695896  -0.006835389
C   -1.247990941  -1.290283536   0.001083621
H   -2.334277443  -1.258897100   0.000221200
H   -0.925965746  -1.849768096  -0.880445382
H   -0.927027831  -1.838462882   0.890076520
O    1.963534655  -0.045910300  -0.004918426
H    2.402738794   0.342241899  -0.764791108
H    2.401418949   0.356693979   0.748171106

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Energies:

method counterpoise corrected remark value
CCSD(T)/CBS yes -4.59