60 Ethyne ... AcOH (OH-pi) (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: mixed Structure:
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C -0.610562566 0.227503096 -0.170602070 H 0.107385058 0.861436027 -0.634209239 C -1.386275728 -0.525325504 0.379973527 H -2.080703238 -1.174067393 0.854379369 C 4.915715708 -1.566460669 1.145820354 O 4.661536650 -0.610358422 0.446982606 O 3.967811089 -2.340800896 1.713506959 H 3.106811701 -1.973501909 1.445735817 C 6.291350861 -2.047910499 1.495971262 H 7.029736674 -1.410360411 1.025120938 H 6.417561377 -2.036055773 2.576006586 H 6.413628004 -3.075755045 1.162736932 save structure as file.. |
method | counterpoise corrected | remark | value |
CCSD(T)/CBS | yes | -0.56 |