23 benBr ... Nm3 2.00From 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 2.0) 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 -7.070207822 0.001784952 5.418539619 C -7.896027822 -1.076940048 4.910384619 C -6.777408822 -0.204873048 6.824001619 C -7.728991822 1.278969952 5.221856619 H -7.688523822 -0.222156048 7.442889619 H -6.255916822 -1.151797048 6.954143619 H -6.132265822 0.594467952 7.185137619 H -8.690409822 1.340254952 5.756087619 H -7.085930822 2.081764952 5.578887619 H -7.915470822 1.435470952 4.160608619 H -8.866259822 -1.140398048 5.428165619 H -8.083035822 -0.926128048 3.848393619 H -7.377103822 -2.025885048 5.035718619 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -0.112 |