56 Benzene ... MeNH2 (NH-pi) (1.10)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 1.1) 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 0.244916513 -0.250617218 4.165976236 H 0.379534870 -0.206576716 3.162904879 H 0.386409084 0.694529518 4.498448513 C -1.131182962 -0.657000627 4.443412028 H -1.289059528 -0.685547634 5.519967564 H -1.902485149 -0.016619838 4.003293030 H -1.285874943 -1.666568429 4.067790328 save structure as file.. |
method | counterpoise corrected | remark | value |
CCSD(T)/CBS | yes | -2.86 |