25 benBr ... mSH 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:
18
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 -6.362283329 8.496454211 -1.912960683 H -7.028631283 7.562959300 -2.597632892 C -5.033178377 8.737462887 -3.125389069 H -4.372417150 9.489226473 -2.702821369 H -4.469794671 7.821705733 -3.274398053 H -5.423364761 9.104317548 -4.069286612 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -0.063 |