38 Cyclopentane ... Cyclopentane (1.05)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 1.05) 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 -1.128379242 -0.376670083 5.220604158 H -1.461513740 -0.139971468 4.208019795 H -1.933167642 -0.919768546 5.713590661 C 0.185227209 -1.172214996 5.172842960 H 0.235172150 -1.829957686 4.306709138 H 0.265514829 -1.803572627 6.057228252 C 1.314542431 -0.109509170 5.173439054 H 1.935807386 -0.170188019 4.281565435 H 1.971951923 -0.259392212 6.028844224 C 0.604369062 1.252159579 5.281305887 H 0.424505886 1.660651364 4.285306763 H 1.184753019 1.986563080 5.837279155 C -0.737683399 0.917687139 5.931117747 H -1.477351964 1.710198908 5.826236446 H -0.597643470 0.726047090 6.997666706 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -2.86 |