44 Ethene ... Pentane (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 0.666400380 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 -2.532776055 -0.407643269 4.360451951 H -2.562269498 -1.020664052 3.459262072 H -2.568910004 -1.081863888 5.216068965 H -3.433947412 0.203373159 4.377697896 C -1.271339569 0.445032147 4.396269888 H -1.271745434 1.065125718 5.295663832 H -1.262951222 1.131940463 3.547209476 C -0.000065308 -0.392525424 4.369326681 H -0.000219363 -1.079198131 5.221158695 H 0.000075759 -1.020103261 3.472684189 C 1.271155099 0.445061005 4.396731218 H 1.271428101 1.064871756 5.296216628 H 1.262960274 1.132135655 3.547823591 C 2.532606479 -0.407663507 4.360907034 H 2.562229950 -1.020520006 3.459597856 H 3.433784589 0.203272661 4.378485073 H 2.568524840 -1.082119588 5.216412745 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -1.86 |