44 Ethene ... Pentane (1.50)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 1.5) 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 -2.532870756 -0.489876245 5.625399754 H -2.562364199 -1.102897028 4.724209875 H -2.569004705 -1.164096864 6.481016768 H -3.434042113 0.121140183 5.642645699 C -1.271434270 0.362799171 5.661217691 H -1.271840135 0.982892742 6.560611635 H -1.263045923 1.049707487 4.812157279 C -0.000160009 -0.474758400 5.634274484 H -0.000314064 -1.161431107 6.486106498 H -0.000018942 -1.102336237 4.737631992 C 1.271060398 0.362828029 5.661679021 H 1.271333400 0.982638780 6.561164431 H 1.262865573 1.049902679 4.812771394 C 2.532511778 -0.489896483 5.625854837 H 2.562135249 -1.102752982 4.724545659 H 3.433689888 0.121039685 5.643432876 H 2.568430139 -1.164352564 6.481360548 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -0.49 |