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08 MeOH ... Water (2.00)

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 2.0)

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    4.146091020  -0.117536086  -0.002575602
H    4.585295159   0.270616113  -0.762448284
H    4.583975314   0.285068193   0.750513930

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Energies:

method counterpoise corrected remark value
CCSD(T)/CBS yes -0.91