02 Water ... MeOH (0.90)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 0.9) 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 2.164777967 0.046634850 0.060313926 H 2.532760791 -0.525442553 0.737842253 C 2.629783038 -0.424995066 -1.201845184 H 2.198965943 0.226098625 -1.954959216 H 3.715746725 -0.374202205 -1.276157112 H 2.301440420 -1.444864563 -1.400925818 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -5.19 |