05 MeOH ... MeOH (1.05)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 1.05) 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 2.338001155 -0.127154637 -0.018042530 H 2.806790465 0.487229887 -0.587708484 C 2.846835081 0.029864301 1.303674794 H 2.293266001 -0.658332126 1.933805674 H 3.905831183 -0.220574598 1.360397935 H 2.694395443 1.040558354 1.681567340 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -5.58 |