23 benBr ... Nm3 1.25From 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 1.25) 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 -5.119876322 0.002866452 4.303925619 C -5.945696322 -1.075858548 3.795770619 C -4.827077322 -0.203791548 5.709387619 C -5.778660322 1.280051452 4.107242619 H -5.738192322 -0.221074548 6.328275619 H -4.305585322 -1.150715548 5.839529619 H -4.181934322 0.595549452 6.070523619 H -6.740078322 1.341336452 4.641473619 H -5.135599322 2.082846452 4.464273619 H -5.965139322 1.436552452 3.045994619 H -6.915928322 -1.139316548 4.313551619 H -6.132704322 -0.925046548 2.733779619 H -5.426772322 -2.024803548 3.921104619 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -2.005 |