39 Benzene ... Cyclopentane (1.50)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 1.5) 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 -0.693700710 -0.603408803 5.601245926 H -0.799954551 -0.428459643 4.528939061 H -1.345338285 -1.432672699 5.874396591 C 0.775840476 -0.860471893 5.945375805 H 1.271071256 -1.498056941 5.214791527 H 0.839119651 -1.360685666 6.912842441 C 1.415977522 0.544924781 6.036328661 H 2.066245838 0.737595714 5.184475737 H 2.028844705 0.634094204 6.932054023 C 0.236931399 1.544101799 6.063200697 H 0.119779911 2.003072192 5.080915359 H 0.382524989 2.345606629 6.785599300 C -0.996840366 0.687006610 6.358849562 H -1.927828876 1.162744056 6.052936418 H -1.062266129 0.477685698 7.429384804 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -0.9 |