02 Water ... MeOH (0.95)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 0.95) Tags: h-bond Structure:
9
O -0.525329794 -0.050971084 -0.314516861 H -0.942006633 0.747901631 0.011252816 H 0.403696525 0.059785981 -0.073568368 O 2.262610285 0.045904273 0.067751410 H 2.630593109 -0.526173130 0.745279737 C 2.727615356 -0.425725643 -1.194407700 H 2.296798261 0.225368048 -1.947521732 H 3.813579043 -0.374932782 -1.268719628 H 2.399272738 -1.445595140 -1.393488334 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -5.55 |