38 Cyclopentane ... Cyclopentane (1.10)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 1.1) 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 -1.125075968 -0.370029983 5.371423767 H -1.458210466 -0.133331368 4.358839404 H -1.929864368 -0.913128446 5.864410270 C 0.188530483 -1.165574896 5.323662569 H 0.238475424 -1.823317586 4.457528747 H 0.268818103 -1.796932527 6.208047861 C 1.317845705 -0.102869070 5.324258663 H 1.939110660 -0.163547919 4.432385044 H 1.975255197 -0.252752112 6.179663833 C 0.607672336 1.258799679 5.432125496 H 0.427809160 1.667291464 4.436126372 H 1.188056293 1.993203180 5.988098764 C -0.734380125 0.924327239 6.081937356 H -1.474048690 1.716839008 5.977056055 H -0.594340196 0.732687190 7.148486315 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -2.6 |