44 Ethene ... Pentane (1.10)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 1.1) Tags: dispersion Structure:
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C 0.666400380 0.183810777 0.419736827 H 1.228881823 -0.329883014 1.186259711 H 1.228035558 0.697208130 -0.347609893 C -0.665973577 0.182973428 0.419611910 H -1.227921712 -0.331498899 1.186103344 H -1.228184271 0.695645746 -0.347748081 C -2.532786999 -0.417146734 4.506638900 H -2.562280442 -1.030167517 3.605449021 H -2.568920948 -1.091367353 5.362255914 H -3.433958356 0.193869694 4.523884845 C -1.271350513 0.435528682 4.542456837 H -1.271756378 1.055622253 5.441850781 H -1.262962166 1.122436998 3.693396425 C -0.000076252 -0.402028889 4.515513630 H -0.000230307 -1.088701596 5.367345644 H 0.000064815 -1.029606726 3.618871138 C 1.271144155 0.435557540 4.542918167 H 1.271417157 1.055368291 5.442403577 H 1.262949330 1.122632190 3.694010540 C 2.532595535 -0.417166972 4.507093983 H 2.562219006 -1.030023471 3.605784805 H 3.433773645 0.193769196 4.524672022 H 2.568513896 -1.091623053 5.362599694 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -1.67 |