01 Water ... Water (1.25)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 1.25) Tags: h-bond Structure:
6
O -0.702196054 -0.056060256 0.009942262 H -1.022193224 0.846775782 -0.011488714 H 0.257521062 0.042121496 0.005218999 O 2.771820711 0.022393968 -0.000669948 H 3.148442326 -0.415986098 0.765454434 H 3.144085028 -0.453819007 -0.746072450 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -3.46 |