05 MeOH ... MeOH (0.90)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 0.9) 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 2.048029160 -0.115715786 -0.004542305 H 2.516818470 0.498668738 -0.574208259 C 2.556863086 0.041303152 1.317175019 H 2.003294006 -0.646893275 1.947305899 H 3.615859188 -0.209135747 1.373898160 H 2.404423448 1.051997205 1.695067565 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -5.28 |