10 MeNH2 ... MeNH2 (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 -0.638641380 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 2.654774123 -0.495089799 0.220538707 H 2.951042793 -0.220552064 -0.707446536 H 3.278323790 -1.242780115 0.495733570 C 2.815004099 0.640120794 1.134214011 H 2.544813795 0.325425014 2.139867120 H 3.822414410 1.061897353 1.171185745 H 2.122463716 1.425896276 0.841556765 save structure as file.. |
method | counterpoise corrected | remark | value |
CCSD(T)/CBS | yes | -3.75 |