38 Cyclopentane ... Cyclopentane (0.90)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 0.9) 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 -1.138245994 -0.396503807 4.770111775 H -1.471380492 -0.159805192 3.757527412 H -1.943034394 -0.939602270 5.263098278 C 0.175360457 -1.192048720 4.722350577 H 0.225305398 -1.849791410 3.856216755 H 0.255648077 -1.823406351 5.606735869 C 1.304675679 -0.129342894 4.722946671 H 1.925940634 -0.190021743 3.831073052 H 1.962085171 -0.279225936 5.578351841 C 0.594502310 1.232325855 4.830813504 H 0.414639134 1.640817640 3.834814380 H 1.174886267 1.966729356 5.386786772 C -0.747550151 0.897853415 5.480625364 H -1.487218716 1.690365184 5.375744063 H -0.607510222 0.706213366 6.547174323 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -2.24 |