02 Water ... MeOH (1.50)From Dataset: S66x8: Dissociation curves for the S66 datasetDataset 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 1.5) Tags: h-bond Structure:
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O -0.525329794 -0.050971084 -0.314516861 H -0.942006633 0.747901631 0.011252816 H 0.403696525 0.059785981 -0.073568368 O 3.338765788 0.037867926 0.149563735 H 3.706748612 -0.534209477 0.827092062 C 3.803770859 -0.433761990 -1.112595375 H 3.372953764 0.217331701 -1.865709407 H 4.889734546 -0.382969129 -1.186907303 H 3.475428241 -1.453631487 -1.311676009 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -2.39 |