01 Water ... Water (1.00)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 1.0) 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 2.268880784 0.026340101 0.000508029 H 2.645502399 -0.412039965 0.766632411 H 2.641145101 -0.449872874 -0.744894473 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -4.89 |