05 MeOH ... MeOH (2.00)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 2.0) 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 4.174490460 -0.199600687 -0.103543954 H 4.643279770 0.414783837 -0.673209908 C 4.683324386 -0.042581749 1.218173370 H 4.129755306 -0.730778176 1.848304250 H 5.742320488 -0.293020648 1.274896511 H 4.530884748 0.968112304 1.596065916 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -1.01 |