38 Cyclopentane ... 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:
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C 0.956880185 -0.891845634 1.141950005 H 1.504565968 -1.278357625 0.283420189 H 1.421384473 -1.314777934 2.031025457 C 0.990949429 0.658508299 1.145503845 H 1.510594456 1.023096462 0.259947883 H 1.516258229 1.059818131 2.010537025 C -0.479451941 1.102318793 1.103879102 H -0.616268611 2.064877218 0.613567367 H -0.874742231 1.189071444 2.118069595 C -1.182106501 -0.052796555 0.393345754 H -0.948882159 -0.026830303 -0.673804592 H -2.265664523 -0.033564738 0.501274026 C -0.530659579 -1.274889539 1.039309594 H -0.690390612 -2.197020928 0.482992214 H -0.950849387 -1.415411973 2.036747824 C -1.072020562 -0.263380269 7.793807095 H -1.405155060 -0.026681654 6.781222732 H -1.876808962 -0.806478732 8.286793598 C 0.241585889 -1.058925182 7.746045897 H 0.291530830 -1.716667872 6.879912075 H 0.321873509 -1.690282813 8.630431189 C 1.370901111 0.003780644 7.746641991 H 1.992166066 -0.056898205 6.854768372 H 2.028310603 -0.146102398 8.602047161 C 0.660727742 1.365449393 7.854508824 H 0.480864566 1.773941178 6.858509700 H 1.241111699 2.099852894 8.410482092 C -0.681324719 1.030976953 8.504320684 H -1.420993284 1.823488722 8.399439383 H -0.541284790 0.839336904 9.570869643 save structure as file.. |
method | counterpoise corrected | remark | value |
CCSD(T)/CBS | yes | -0.2 |