05 MeOH ... MeOH (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:
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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 2.724672495 -0.142408094 -0.036044786 H 3.193461805 0.471976430 -0.605710740 C 3.233506421 0.014610844 1.285672538 H 2.679937341 -0.673585583 1.915803418 H 4.292502523 -0.235828055 1.342395679 H 3.081066783 1.025304897 1.663565084 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -4.14 |