39 Benzene ... Cyclopentane (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: dispersion Structure:
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C 0.765545459 0.868244327 0.820990952 H 1.437476465 1.680006636 1.065102812 C 1.237652602 -0.442838075 0.793887953 H 2.275758774 -0.648538076 1.017711411 C 0.372237234 -1.488536665 0.477268618 H 0.738187887 -2.506080122 0.457056091 C -0.964933181 -1.222971623 0.186878335 H -1.636459485 -2.034560785 -0.057773618 C -1.437065095 0.088405576 0.213277138 H -2.474684317 0.294302156 -0.011467463 C -0.571906490 1.134024158 0.530812805 H -0.937699351 2.151710583 0.551077644 C -0.728653800 -0.665227246 4.828838393 H -0.834907641 -0.490278086 3.756531528 H -1.380291375 -1.494491142 5.101989058 C 0.740887386 -0.922290336 5.172968272 H 1.236118166 -1.559875384 4.442383994 H 0.804166561 -1.422504109 6.140434908 C 1.381024432 0.483106338 5.263921128 H 2.031292748 0.675777271 4.412068204 H 1.993891615 0.572275761 6.159646490 C 0.201978309 1.482283356 5.290793164 H 0.084826821 1.941253749 4.308507826 H 0.347571899 2.283788186 6.013191767 C -1.031793456 0.625188167 5.586442029 H -1.962781966 1.100925613 5.280528885 H -1.097219219 0.415867255 6.656977271 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -2.07 |