23 benBr ... Nm3 1.10From 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 1.1) 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 -4.729810022 0.003082752 4.081002819 C -5.555630022 -1.075642248 3.572847819 C -4.437011022 -0.203575248 5.486464819 C -5.388594022 1.280267752 3.884319819 H -5.348126022 -0.220858248 6.105352819 H -3.915519022 -1.150499248 5.616606819 H -3.791868022 0.595765752 5.847600819 H -6.350012022 1.341552752 4.418550819 H -4.745533022 2.083062752 4.241350819 H -5.575073022 1.436768752 2.823071819 H -6.525862022 -1.139100248 4.090628819 H -5.742638022 -0.924830248 2.510856819 H -5.036706022 -2.024587248 3.698181819 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -3.194 |