25 benBr ... mSH 0.80From 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 0.8) Tags: X-bond, bromine Structure:
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C -0.189833176 -0.645396435 0.069807761 C 1.121636324 -0.354065576 0.439096514 C 1.486520953 0.962572632 0.712107225 C 0.549329390 1.989209324 0.617868956 C -0.757627135 1.681862630 0.246856908 C -1.138190460 0.370551816 -0.028582325 Br -2.038462778 3.070459841 0.115165429 H 1.852935245 -1.146434699 0.514119204 H 0.825048723 3.012176989 0.829385472 H 2.502259769 1.196433556 1.000317333 H -2.157140187 0.151608161 -0.313181471 H -0.480820487 -1.664983631 -0.142918416 S -3.653741445 5.097484980 -0.642495257 H -4.320089399 4.163990069 -1.327167466 C -2.324636493 5.338493656 -1.854923643 H -1.663875266 6.090257242 -1.432355943 H -1.761252787 4.422736502 -2.003932627 H -2.714822877 5.705348317 -2.798821186 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | 9.335 |