23 benBr ... Nm3 1.50From 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 1.5) 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 -5.769986822 0.002505952 4.675463619 C -6.595806822 -1.076219048 4.167308619 C -5.477187822 -0.204152048 6.080925619 C -6.428770822 1.279690952 4.478780619 H -6.388302822 -0.221435048 6.699813619 H -4.955695822 -1.151076048 6.211067619 H -4.832044822 0.595188952 6.442061619 H -7.390188822 1.340975952 5.013011619 H -5.785709822 2.082485952 4.835811619 H -6.615249822 1.436191952 3.417532619 H -7.566038822 -1.139677048 4.685089619 H -6.782814822 -0.925407048 3.105317619 H -6.076882822 -2.025164048 4.292642619 save structure as file.. |
method | counterpoise corrected | remark | value |
CCSD(T)/CBS | yes | -0.782 |