02 Water ... MeOH (1.00)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 1.0) 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 2.360342894 0.045174441 0.075181314 H 2.728325718 -0.526902962 0.752709641 C 2.825347965 -0.426455475 -1.186977796 H 2.394530870 0.224638216 -1.940091828 H 3.911311652 -0.375662614 -1.261289724 H 2.497005347 -1.446324972 -1.386058430 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -5.57 |