23 benBr ... Nm3 0.90From 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 0.9) Tags: X-bond, bromine Structure:
25
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 -4.209721622 0.003371152 3.783772419 C -5.035541622 -1.075353848 3.275617419 C -3.916922622 -0.203286848 5.189234419 C -4.868505622 1.280556152 3.587089419 H -4.828037622 -0.220569848 5.808122419 H -3.395430622 -1.150210848 5.319376419 H -3.271779622 0.596054152 5.550370419 H -5.829923622 1.341841152 4.121320419 H -4.225444622 2.083351152 3.944120419 H -5.054984622 1.437057152 2.525841419 H -6.005773622 -1.138811848 3.793398419 H -5.222549622 -0.924541848 2.213626419 H -4.516617622 -2.024298848 3.400951419 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -2.84 |