05 MeOH ... MeOH (1.50)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 1.5) 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 3.207917142 -0.161471187 -0.058543205 H 3.676706452 0.452913337 -0.628209159 C 3.716751068 -0.004452249 1.263174119 H 3.163181988 -0.692648676 1.893304999 H 4.775747170 -0.254891148 1.319897260 H 3.564311430 1.006241804 1.641066665 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -2.52 |