35 HBr ... methanol 1.10From 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 1.1) Tags: H-bond(X-O), fluorine Structure:
8
Br 0.430759046 -0.000115215 -0.107945607 H 0.017750410 -0.000013811 1.259967353 O -0.282742967 0.000201242 3.317260049 H -1.074403602 -0.000021903 3.860127750 C 0.854804351 0.000044013 4.173595049 H 1.728116325 0.000116939 3.529129063 H 0.887826672 0.888933806 4.802815424 H 0.887786449 -0.889027712 4.802559296 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -5.029 |