10 MeNH2 ... MeNH2 (2.00)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 2.0) Tags: h-bond Structure:
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N -0.638641380 0.470916372 0.044568477 H 0.189954359 -0.113937162 -0.005773605 H -1.300468945 0.081256802 -0.613668480 C -1.198658820 0.391398577 1.391946599 H -2.092737771 1.009244715 1.453167495 H -1.462745512 -0.615843668 1.729452190 H -0.480275539 0.798674912 2.101087305 N 4.990268566 -0.856243940 0.434976758 H 5.286537236 -0.581706205 -0.493008485 H 5.613818233 -1.603934256 0.710171621 C 5.150498542 0.278966653 1.348652062 H 4.880308238 -0.035729127 2.354305171 H 6.157908853 0.700743212 1.385623796 H 4.457958159 1.064742135 1.055994816 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -0.39 |