06 MeOH ... MeNH2 (1.05)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 1.05) Tags: h-bond Structure:
13
O -0.706920192 0.045830367 0.006386104 H 0.265623615 0.071710143 0.001339293 C -1.076670667 -1.313915813 0.001614280 H -2.162923576 -1.363195770 0.005865424 H -0.723405945 -1.844651676 -0.887743498 H -0.716079778 -1.852820828 0.883079775 N 2.330327915 -0.043630291 -0.003650265 H 2.700947467 0.464146215 0.789482126 H 2.701070755 0.420708276 -0.822909099 C 2.808079851 -1.429663738 0.033810940 H 2.416195014 -1.963689015 -0.828380789 H 3.894791007 -1.536398906 0.036845435 H 2.415953450 -1.916393907 0.923443087 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -7.34 |