56 Benzene ... MeNH2 (NH-pi) (2.00)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 2.0) Tags: mixed Structure:
19
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 -0.016819279 -0.492834074 6.831833094 H 0.117799078 -0.448793572 5.828761737 H 0.124673292 0.452312662 7.164305371 C -1.392918754 -0.899217483 7.109268886 H -1.550795320 -0.927764490 8.185824422 H -2.164220941 -0.258836694 6.669149888 H -1.547610735 -1.908785285 6.733647186 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -0.26 |