38 Cyclopentane ... Cyclopentane (1.00)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 1.0) 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 -1.131779961 -0.383506064 5.065335415 H -1.464914459 -0.146807449 4.052751052 H -1.936568361 -0.926604527 5.558321918 C 0.181826490 -1.179050977 5.017574217 H 0.231771431 -1.836793667 4.151440395 H 0.262114110 -1.810408608 5.901959509 C 1.311141712 -0.116345151 5.018170311 H 1.932406667 -0.177024000 4.126296692 H 1.968551204 -0.266228193 5.873575481 C 0.600968343 1.245323598 5.126037144 H 0.421105167 1.653815383 4.130038020 H 1.181352300 1.979727099 5.682010412 C -0.741084118 0.910851158 5.775849004 H -1.480752683 1.703362927 5.670967703 H -0.601044189 0.719211109 6.842397963 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -3 |