44 Ethene ... Pentane (1.25)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 1.25) Tags: dispersion Structure:
23
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 -2.532819044 -0.444972727 4.934671913 H -2.562312487 -1.057993510 4.033482034 H -2.568952993 -1.119193346 5.790288927 H -3.433990401 0.166043701 4.951917858 C -1.271382558 0.407702689 4.970489850 H -1.271788423 1.027796260 5.869883794 H -1.262994211 1.094611005 4.121429438 C -0.000108297 -0.429854882 4.943546643 H -0.000262352 -1.116527589 5.795378657 H 0.000032770 -1.057432719 4.046904151 C 1.271112110 0.407731547 4.970951180 H 1.271385112 1.027542298 5.870436590 H 1.262917285 1.094806197 4.122043553 C 2.532563490 -0.444992965 4.935126996 H 2.562186961 -1.057849464 4.033817818 H 3.433741600 0.165943203 4.952705035 H 2.568481851 -1.119449046 5.790632707 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -1.09 |