05 MeOH ... MeOH (0.95)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 0.95) 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 2.144686491 -0.119528736 -0.009042380 H 2.613475801 0.494855788 -0.578708334 C 2.653520417 0.037490202 1.312674944 H 2.099951337 -0.650706225 1.942805824 H 3.712516519 -0.212948697 1.369398085 H 2.501080779 1.048184255 1.690567490 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -5.69 |