38 Cyclopentane ... Cyclopentane (1.50)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 1.5) 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 -1.100567481 -0.320764068 6.490422844 H -1.433701979 -0.084065453 5.477838481 H -1.905355881 -0.863862531 6.983409347 C 0.213038970 -1.116308981 6.442661646 H 0.262983911 -1.774051671 5.576527824 H 0.293326590 -1.747666612 7.327046938 C 1.342354192 -0.053603155 6.443257740 H 1.963619147 -0.114282004 5.551384121 H 1.999763684 -0.203486197 7.298662910 C 0.632180823 1.308065594 6.551124573 H 0.452317647 1.716557379 5.555125449 H 1.212564780 2.042469095 7.107097841 C -0.709871638 0.973593154 7.200936433 H -1.449540203 1.766104923 7.096055132 H -0.569831709 0.781953105 8.267485392 save structure as file.. |
method | counterpoise corrected | remark | value |
CCSD(T)/CBS | yes | -0.79 |