44 Ethene ... PentaneFrom Dataset: S66: A Well-balanced Database of Benchmark Interaction Energies Relevant to Biomolecular StructureDataset reference: Řezáč, J., Riley, K.E., Hobza, P., J. Chem. Theory Comput. (2011), DOI: 10.1021/ct2002946 Optimization level: MP2/cc-pVTZ (interpolated CCSD(T)/CBS minimum) Tags: dispersion pi-aliphatic 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 -2.532759951 -0.393659220 4.145342484 H -2.562253394 -1.006680003 3.244152605 H -2.568893900 -1.067879839 5.000959498 H -3.433931308 0.217357208 4.162588429 C -1.271323465 0.459016196 4.181160421 H -1.271729330 1.079109767 5.080554365 H -1.262935118 1.145924512 3.332100009 C -0.000049204 -0.378541375 4.154217214 H -0.000203259 -1.065214082 5.006049228 H 0.000091863 -1.006119212 3.257574722 C 1.271171203 0.459045054 4.181621751 H 1.271444205 1.078855805 5.081107161 H 1.262976378 1.146119704 3.332714124 C 2.532622583 -0.393679458 4.145797567 H 2.562246054 -1.006535957 3.244488389 H 3.433800693 0.217256710 4.163375606 H 2.568540944 -1.068135539 5.001303278 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS(aDZ) | yes | -2.005 | |
| CCSD(T)/CBS(haTZ) | yes | -1.988 | |
| CCSD(T)/CBS(haD->TZ) | yes | -1.993 | |
| MP2/cc-pVTZ | yes | -1.631 | |
| MP2/aug-cc-pVDZ | yes | -1.73 | |
| MP2/CBS | yes | -2.151 | |
| MP2C/CBS | yes | -2.076 | |
| SCS-MP2/CBS | yes | -1.28 | |
| SCS-MI-MP2/CBS | yes | -1.48 | |
| DW-MP2/CBS | yes | -1.448 | |
| MP3/CBS | yes | -1.773 | |
| MP2.5/CBS | yes | -1.962 | |
| CCSD/CBS | yes | -1.524 | |
| SCS-CCSD/CBS | yes | -2.078 | |
| SCS-MI-CCSD/CBS | yes | -2.131 |