02 Water ... MeOH (1.10)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 1.1) 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 2.556107240 0.043712542 0.090063862 H 2.924090064 -0.528364861 0.767592189 C 3.021112311 -0.427917374 -1.172095248 H 2.590295216 0.223176317 -1.925209280 H 4.107075998 -0.377124513 -1.246407176 H 2.692769693 -1.447786871 -1.371175882 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -5.08 |