23 benBr ... Nm3 1.00From 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 1.0) Tags: X-bond, bromine Structure:
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C -0.223913 0.002109 0.127404 C -0.229554 0.001265 1.520572 C 0.966066 -0.002100 2.235729 C 2.176417 -0.004636 1.545888 C 2.194095 -0.003818 0.152623 C 0.992179 -0.000449 -0.552274 Br -1.869237 0.004669 2.446186 H 0.946534 -0.002734 3.316252 H 3.104760 -0.007248 2.100804 H 3.135463 -0.005789 -0.378706 H 0.996880 0.000205 -1.633817 H -1.159029 0.004715 -0.414303 N -4.469679 0.003227 3.932338 C -5.295499 -1.075498 3.424183 C -4.176880 -0.203431 5.337800 C -5.128463 1.280412 3.735655 H -5.087995 -0.220714 5.956688 H -3.655388 -1.150355 5.467942 H -3.531737 0.595910 5.698936 H -6.089881 1.341697 4.269886 H -4.485402 2.083207 4.092686 H -5.314942 1.436913 2.674407 H -6.265731 -1.138956 3.941964 H -5.482507 -0.924686 2.362192 H -4.776575 -2.024443 3.549517 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -3.748 |