63 Benzene ... AcOH (1.25)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 1.25) 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 0.334007094 -0.146978274 4.775778738 O 1.529499768 0.016972472 4.852294515 O -0.245494578 -1.358383235 4.975217095 H 0.488956280 -1.959491729 5.168255210 C -0.687877134 0.896953243 4.455097558 H -0.209582714 1.867899595 4.408274787 H -1.140677236 0.663757055 3.492389511 H -1.472728148 0.891416743 5.207597038 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -2.24 |