63 Benzene ... AcOH (0.90)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 0.9) 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 0.452750320 -0.321223799 3.726674844 O 1.648242994 -0.157273053 3.803190621 O -0.126751352 -1.532628760 3.926113201 H 0.607699506 -2.133737254 4.119151316 C -0.569133908 0.722707718 3.405993664 H -0.090839488 1.693654070 3.359170893 H -1.021934010 0.489511530 2.443285617 H -1.353984922 0.717171218 4.158493144 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -2.73 |