23 benBr ... Nm3 0.95From 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 0.95) 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 -4.339743722 0.003299052 3.858080019 C -5.165563722 -1.075425948 3.349925019 C -4.046944722 -0.203358948 5.263542019 C -4.998527722 1.280484052 3.661397019 H -4.958059722 -0.220641948 5.882430019 H -3.525452722 -1.150282948 5.393684019 H -3.401801722 0.595982052 5.624678019 H -5.959945722 1.341769052 4.195628019 H -4.355466722 2.083279052 4.018428019 H -5.185006722 1.436985052 2.600149019 H -6.135795722 -1.138883948 3.867706019 H -5.352571722 -0.924613948 2.287934019 H -4.646639722 -2.024370948 3.475259019 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -3.61 |