02 Water ... MeOH (1.05)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 1.05) 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 2.458274922 0.044443119 0.082626378 H 2.826257746 -0.527634284 0.760154705 C 2.923279993 -0.427186797 -1.179532732 H 2.492462898 0.223906894 -1.932646764 H 4.009243680 -0.376393936 -1.253844660 H 2.594937375 -1.447056294 -1.378613366 save structure as file.. |
method | counterpoise corrected | remark | value |
CCSD(T)/CBS | yes | -5.38 |