09 MeNH2 ... MeOH (1.25)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 1.25) Tags: h-bond Structure:
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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 2.909649059 0.012136396 0.056089394 H 3.191675178 0.382085161 -0.783774686 C 3.295562907 0.923720657 1.075525556 H 2.972379858 0.494087984 2.018592100 H 4.376618145 1.062804126 1.114565523 H 2.817088345 1.897318502 0.960349021 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -1.98 |