39 Benzene ... Cyclopentane (2.00)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 2.0) 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 -0.621213690 -0.475207413 7.203093434 H -0.727467531 -0.300258253 6.130786569 H -1.272851265 -1.304471309 7.476244099 C 0.848327496 -0.732270503 7.547223313 H 1.343558276 -1.369855551 6.816639035 H 0.911606671 -1.232484276 8.514689949 C 1.488464542 0.673126171 7.638176169 H 2.138732858 0.865797104 6.786323245 H 2.101331725 0.762295594 8.533901531 C 0.309418419 1.672303189 7.665048205 H 0.192266931 2.131273582 6.682762867 H 0.455012009 2.473808019 8.387446808 C -0.924353346 0.815208000 7.960697070 H -1.855341856 1.290945446 7.654783926 H -0.989779109 0.605887088 9.031232312 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -0.19 |