39 Benzene ... Cyclopentane (1.00)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 1.0) 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 -0.764772305 -0.729106855 4.030677055 H -0.871026146 -0.554157695 2.958370190 H -1.416409880 -1.558370751 4.303827720 C 0.704768881 -0.986169945 4.374806934 H 1.199999661 -1.623754993 3.644222656 H 0.768048056 -1.486383718 5.342273570 C 1.344905927 0.419226729 4.465759790 H 1.995174243 0.611897662 3.613906866 H 1.957773110 0.508396152 5.361485152 C 0.165859804 1.418403747 4.492631826 H 0.048708316 1.877374140 3.510346488 H 0.311453394 2.219908577 5.215030429 C -1.067911961 0.561308558 4.788280691 H -1.998900471 1.037046004 4.482367547 H -1.133337724 0.351987646 5.858815933 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -3.57 |