23 benBr ... Nm3 1.05From 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 1.05) 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 -4.599787922 0.003154852 4.006695219 C -5.425607922 -1.075570148 3.498540219 C -4.306988922 -0.203503148 5.412157219 C -5.258571922 1.280339852 3.810012219 H -5.218103922 -0.220786148 6.031045219 H -3.785496922 -1.150427148 5.542299219 H -3.661845922 0.595837852 5.773293219 H -6.219989922 1.341624852 4.344243219 H -4.615510922 2.083134852 4.167043219 H -5.445050922 1.436840852 2.748764219 H -6.395839922 -1.139028148 4.016321219 H -5.612615922 -0.924758148 2.436549219 H -4.906683922 -2.024515148 3.623874219 save structure as file.. |
method | counterpoise corrected | remark | value |
CCSD(T)/CBS | yes | -3.549 |