09 MeNH2 ... MeOH (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
N -0.893451216 -0.043844322 -0.042997455 H 0.096948261 -0.256059448 -0.071069928 H -1.368438791 -0.933390652 0.033837726 C -1.175782475 0.757907695 1.145237192 H -2.241626604 0.972216010 1.195024643 H -0.880789552 0.304246738 2.097209096 H -0.663005722 1.714329397 1.060809164 O 2.459632843 -0.030773422 0.035744622 H 2.741658962 0.339175343 -0.804119458 C 2.845546691 0.880810839 1.055180784 H 2.522363642 0.451178166 1.998247328 H 3.926601929 1.019894308 1.094220751 H 2.367072129 1.854408684 0.940004249 save structure as file.. |
method | counterpoise corrected | remark | value |
CCSD(T)/CBS | yes | -2.9 |