63 Benzene ... AcOH (1.50)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 1.5) Tags: mixed Structure:
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C 0.606784959 1.330421848 0.316434508 H 1.246498457 2.202264343 0.330352311 C 1.118084657 0.087248862 0.685116522 H 2.150057527 -0.003886783 0.993758239 C 0.292902289 -1.036087368 0.669107267 H 0.688496859 -2.000961486 0.955377972 C -1.042831736 -0.916711123 0.288189637 H -1.682709560 -1.788488247 0.279349028 C -1.553588379 0.327348987 -0.079943171 H -2.589234948 0.420289081 -0.377346195 C -0.728041637 1.450843156 -0.066848338 H -1.123623792 2.415658650 -0.353861434 C 0.249212885 -0.022550026 5.524940925 O 1.444705559 0.141400720 5.601456702 O -0.330288787 -1.233954987 5.724379282 H 0.404162071 -1.835063481 5.917417397 C -0.772671343 1.021381491 5.204259745 H -0.294376923 1.992327843 5.157436974 H -1.225471445 0.788185303 4.241551698 H -1.557522357 1.015844991 5.956759225 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -1.02 |