56 Benzene ... MeNH2 (NH-pi) (0.95)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 0.95) 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 0.288382495 -0.210392710 3.723262287 H 0.423000852 -0.166352208 2.720190930 H 0.429875066 0.734754026 4.055734564 C -1.087716980 -0.616776119 4.000698079 H -1.245593546 -0.645323126 5.077253615 H -1.859019167 0.023604670 3.560579081 H -1.242408961 -1.626343921 3.625076379 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -3.09 |