38 Cyclopentane ... Cyclopentane (0.95)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 0.95) 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 -1.135161711 -0.390303913 4.910932783 H -1.468296209 -0.153605298 3.898348420 H -1.939950111 -0.933402376 5.403919286 C 0.178444740 -1.185848826 4.863171585 H 0.228389681 -1.843591516 3.997037763 H 0.258732360 -1.817206457 5.747556877 C 1.307759962 -0.123143000 4.863767679 H 1.929024917 -0.183821849 3.971894060 H 1.965169454 -0.273026042 5.719172849 C 0.597586593 1.238525749 4.971634512 H 0.417723417 1.647017534 3.975635388 H 1.177970550 1.972929250 5.527607780 C -0.744465868 0.904053309 5.621446372 H -1.484134433 1.696565078 5.516565071 H -0.604425939 0.712413260 6.687995331 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -2.84 |