39 Benzene ... Cyclopentane (1.05)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 1.05) 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 -0.757339206 -0.715960590 4.194936674 H -0.863593047 -0.541011430 3.122629809 H -1.408976781 -1.545224486 4.468087339 C 0.712201980 -0.973023680 4.539066553 H 1.207432760 -1.610608728 3.808482275 H 0.775481155 -1.473237453 5.506533189 C 1.352339026 0.432372994 4.630019409 H 2.002607342 0.625043927 3.778166485 H 1.965206209 0.521542417 5.525744771 C 0.173292903 1.431550012 4.656891445 H 0.056141415 1.890520405 3.674606107 H 0.318886493 2.233054842 5.379290048 C -1.060478862 0.574454823 4.952540310 H -1.991467372 1.050192269 4.646627166 H -1.125904625 0.365133911 6.023075552 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -3.47 |