39 Benzene ... Cyclopentane (1.10)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 1.1) Tags: dispersion Structure:
27
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 -0.750031862 -0.703036736 4.356417328 H -0.856285703 -0.528087576 3.284110463 H -1.401669437 -1.532300632 4.629567993 C 0.719509324 -0.960099826 4.700547207 H 1.214740104 -1.597684874 3.969962929 H 0.782788499 -1.460313599 5.668013843 C 1.359646370 0.445296848 4.791500063 H 2.009914686 0.637967781 3.939647139 H 1.972513553 0.534466271 5.687225425 C 0.180600247 1.444473866 4.818372099 H 0.063448759 1.903444259 3.836086761 H 0.326193837 2.245978696 5.540770702 C -1.053171518 0.587378677 5.114020964 H -1.984160028 1.063116123 4.808107820 H -1.118597281 0.378057765 6.184556206 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -3.17 |