39 Benzene ... Cyclopentane (0.90)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 0.9) 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 -0.779184273 -0.754596030 3.712195555 H -0.885438114 -0.579646870 2.639888690 H -1.430821848 -1.583859926 3.985346220 C 0.690356913 -1.011659120 4.056325434 H 1.185587693 -1.649244168 3.325741156 H 0.753636088 -1.511872893 5.023792070 C 1.330493959 0.393737554 4.147278290 H 1.980762275 0.586408487 3.295425366 H 1.943361142 0.482906977 5.043003652 C 0.151447836 1.392914572 4.174150326 H 0.034296348 1.851884965 3.191864988 H 0.297041426 2.194419402 4.896548929 C -1.082323929 0.535819383 4.469799191 H -2.013312439 1.011556829 4.163886047 H -1.147749692 0.326498471 5.540334433 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -2.16 |