27 CH3Br ... ben 0.85From 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 0.85) Tags: X-π, bromine Structure:
17
H 0.007708134 0.214277133 0.052325531 C 0.010385622 0.200473849 1.133644571 C 1.217878091 0.246168636 1.828432064 C 1.221255777 0.223183280 3.221703755 C 0.017504067 0.154434365 3.920526125 C -1.189794814 0.108384428 3.226223411 C -1.193620703 0.131422512 1.832737209 H 2.152051476 0.294829039 1.285814970 H 2.158358824 0.255184368 3.760583554 H 0.020469186 0.133277566 5.001767838 H -2.123727010 0.050629146 3.768357732 H -2.130144916 0.090891901 1.293508374 Br -0.030193229 -2.765408296 1.746668563 C 0.098388383 -4.692957243 1.842400358 H 0.029694180 -5.089035577 0.836643863 H 1.051854878 -4.947691995 2.288695154 H -0.718372430 -5.057936350 2.453006692 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | 0.716 |