02 Water ... MeOH (2.00)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 2.0) 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 4.317088973 0.030562156 0.223938576 H 4.685071797 -0.541515247 0.901466903 C 4.782094044 -0.441067760 -1.038220534 H 4.351276949 0.210025931 -1.791334566 H 5.868057731 -0.390274899 -1.112532462 H 4.453751426 -1.460937257 -1.237301168 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -0.95 |