23 benBr ... Nm3 0.80From Dataset: X40x10: Dissociation curves for the X40 data setDataset reference: Řezáč, J., Riley, K.E., Hobza, P., J. Chem. Theory Comput. (2012), DOI: 10.1021/ct300647k Optimization level: MP2/cc-pVTZ (intermolecular distance scaled by 0.8) Tags: X-bond, bromine Structure:
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C -0.223913000 0.002109000 0.127404000 C -0.229554000 0.001265000 1.520572000 C 0.966066000 -0.002100000 2.235729000 C 2.176417000 -0.004636000 1.545888000 C 2.194095000 -0.003818000 0.152623000 C 0.992179000 -0.000449000 -0.552274000 Br -1.869237000 0.004669000 2.446186000 H 0.946534000 -0.002734000 3.316252000 H 3.104760000 -0.007248000 2.100804000 H 3.135463000 -0.005789000 -0.378706000 H 0.996880000 0.000205000 -1.633817000 H -1.159029000 0.004715000 -0.414303000 N -3.949677422 0.003515352 3.635157219 C -4.775497422 -1.075209648 3.127002219 C -3.656878422 -0.203142648 5.040619219 C -4.608461422 1.280700352 3.438474219 H -4.567993422 -0.220425648 5.659507219 H -3.135386422 -1.150066648 5.170761219 H -3.011735422 0.596198352 5.401755219 H -5.569879422 1.341985352 3.972705219 H -3.965400422 2.083495352 3.795505219 H -4.794940422 1.437201352 2.377226219 H -5.745729422 -1.138667648 3.644783219 H -4.962505422 -0.924397648 2.065011219 H -4.256573422 -2.024154648 3.252336219 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | 2.786 |