56 Benzene ... MeNH2 (NH-pi) (0.90)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 0.9) Tags: mixed Structure:
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C 0.692315234 1.088292040 0.324841241 H 1.281948804 1.991946780 0.252515784 C 1.318187219 -0.156870079 0.286896073 H 2.393143372 -0.219476358 0.188406812 C 0.558018413 -1.321950449 0.381399863 H 1.043919224 -2.287573802 0.357615421 C -0.827552361 -1.241421869 0.511685015 H -1.416700950 -2.145251521 0.585339272 C -1.453411383 0.003671449 0.548381072 H -2.528232546 0.065702716 0.649842537 C -0.693460943 1.168401084 0.456229070 H -1.178735338 2.134409890 0.485726845 N 0.302184569 -0.197619926 3.582684063 H 0.436802926 -0.153579424 2.579612706 H 0.443677140 0.747526810 3.915156340 C -1.073914906 -0.604003335 3.860119855 H -1.231791472 -0.632550342 4.936675391 H -1.845217093 0.036377454 3.420000857 H -1.228606887 -1.613571137 3.484498155 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -2.51 |