25 benBr ... mSH 1.50From 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 1.5) 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 -5.340181512 7.213811086 -1.433534824 H -6.006529466 6.280316175 -2.118207033 C -4.011076560 7.454819762 -2.645963210 H -3.350315333 8.206583348 -2.223395510 H -3.447692854 6.539062608 -2.794972194 H -4.401262944 7.821674423 -3.589860753 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -0.333 |