05 MeOH ... MeOH (1.00)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 1.0) 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 2.241244009 -0.123337749 -0.013537808 H 2.710033319 0.491046775 -0.583203762 C 2.750077935 0.033681189 1.308179516 H 2.196508855 -0.654515238 1.938310396 H 3.809074037 -0.216757710 1.364902657 H 2.597638297 1.044375242 1.686072062 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -5.75 |