05 MeOH ... MeOH (1.10)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 1.1) Tags: h-bond Structure:
12
O -0.636134928 -0.023282411 0.280599321 H 0.308097372 -0.047078748 0.076463691 C -1.152065407 -1.311287783 0.015259549 H -2.209945023 -1.296265392 0.263955863 H -1.056610240 -1.592670859 -1.036190606 H -0.674835746 -2.086272765 0.620511449 O 2.434658487 -0.130967587 -0.022542605 H 2.903447797 0.483416937 -0.592208559 C 2.943492413 0.026051351 1.299174719 H 2.389923333 -0.662145076 1.929305599 H 4.002488515 -0.224387548 1.355897860 H 2.791052775 1.036745404 1.677067265 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -5.28 |