08 MeOH ... 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:
9
O -0.786562022 0.045168441 -0.007189119 H 0.177706774 0.012695896 -0.006835389 C -1.247990941 -1.290283536 0.001083621 H -2.334277443 -1.258897100 0.000221200 H -0.925965746 -1.849768096 -0.880445382 H -0.927027831 -1.838462882 0.890076520 O 2.657984408 -0.068700323 -0.004172982 H 3.097188547 0.319451876 -0.764045664 H 3.095868702 0.333903956 0.748916550 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -3.59 |