44 Ethene ... Pentane (1.00)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 1.0) 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 -2.532764928 -0.397981112 4.211823937 H -2.562258371 -1.011001895 3.310634058 H -2.568898877 -1.072201731 5.067440951 H -3.433936285 0.213035316 4.229069882 C -1.271328442 0.454694304 4.247641874 H -1.271734307 1.074787875 5.147035818 H -1.262940095 1.141602620 3.398581462 C -0.000054181 -0.382863267 4.220698667 H -0.000208236 -1.069535974 5.072530681 H 0.000086886 -1.010441104 3.324056175 C 1.271166226 0.454723162 4.248103204 H 1.271439228 1.074533913 5.147588614 H 1.262971401 1.141797812 3.399195577 C 2.532617606 -0.398001350 4.212279020 H 2.562241077 -1.010857849 3.310969842 H 3.433795716 0.212934818 4.229857059 H 2.568535967 -1.072457431 5.067784731 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -1.99 |