06 MeOH ... MeNH2 (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:
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 2.035384421 -0.027153883 -0.002937505 H 2.406003973 0.480622623 0.790194886 H 2.406127261 0.437184684 -0.822196339 C 2.513136357 -1.413187330 0.034523700 H 2.121251520 -1.947212607 -0.827668029 H 3.599847513 -1.519922498 0.037558195 H 2.121009956 -1.899917499 0.924155847 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -6.97 |