09 MeNH2 ... MeOH (1.10)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 1.1) 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 2.572136897 -0.020045968 0.040830815 H 2.854163016 0.349902797 -0.799033265 C 2.958050745 0.891538293 1.060266977 H 2.634867696 0.461905620 2.003333521 H 4.039105983 1.030621762 1.099306944 H 2.479576183 1.865136138 0.945090442 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -2.69 |