56 Benzene ... MeNH2 (NH-pi) (1.05)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 1.05) 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 0.259919487 -0.236733091 4.013166485 H 0.394537844 -0.192692589 3.010095128 H 0.401412058 0.708413645 4.345638762 C -1.116179988 -0.643116500 4.290602277 H -1.274056554 -0.671663507 5.367157813 H -1.887482175 -0.002735711 3.850483279 H -1.270871969 -1.652684302 3.914980577 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -3.12 |