35 HBr ... methanol 1.05From 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 1.05) Tags: H-bond(X-O), fluorine Structure:
8
Br 0.430759046 -0.000115215 -0.107945607 H 0.017750410 -0.000013811 1.259967353 O -0.269084834 0.000191467 3.223751243 H -1.060745469 -0.000031678 3.766618944 C 0.868462484 0.000034238 4.080086243 H 1.741774458 0.000107164 3.435620257 H 0.901484805 0.888924031 4.709306618 H 0.901444582 -0.889037487 4.709050490 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -5.228 |