38 Cyclopentane ... Cyclopentane (1.25)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 1.25) 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 -1.115573970 -0.350929472 5.805262328 H -1.448708468 -0.114230857 4.792677965 H -1.920362370 -0.894027935 6.298248831 C 0.198032481 -1.146474385 5.757501130 H 0.247977422 -1.804217075 4.891367308 H 0.278320101 -1.777832016 6.641886422 C 1.327347703 -0.083768559 5.758097224 H 1.948612658 -0.144447408 4.866223605 H 1.984757195 -0.233651601 6.613502394 C 0.617174334 1.277900190 5.865964057 H 0.437311158 1.686391975 4.869964933 H 1.197558291 2.012303691 6.421937325 C -0.724878127 0.943427750 6.515775917 H -1.464546692 1.735939519 6.410894616 H -0.584838198 0.751787701 7.582324876 save structure as file.. |
method | counterpoise corrected | remark | value |
CCSD(T)/CBS | yes | -1.71 |