44 Ethene ... Pentane (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 0.666400380 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 -2.532742003 -0.378073821 3.905600263 H -2.562235446 -0.991094604 3.004410384 H -2.568875952 -1.052294440 4.761217277 H -3.433913360 0.232942607 3.922846208 C -1.271305517 0.474601595 3.941418200 H -1.271711382 1.094695166 4.840812144 H -1.262917170 1.161509911 3.092357788 C -0.000031256 -0.362955976 3.914474993 H -0.000185311 -1.049628683 4.766307007 H 0.000109811 -0.990533813 3.017832501 C 1.271189151 0.474630453 3.941879530 H 1.271462153 1.094441204 4.841364940 H 1.262994326 1.161705103 3.092971903 C 2.532640531 -0.378094059 3.906055346 H 2.562264002 -0.990950558 3.004746168 H 3.433818641 0.232842109 3.923633385 H 2.568558892 -1.052550140 4.761561057 save structure as file.. |
method | counterpoise corrected | remark | value |
CCSD(T)/CBS | yes | -1.66 |