35 HBr ... methanol 1.00From 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 1.0) Tags: H-bond(X-O), fluorine Structure:
8
Br 0.430759046 -0.000115215 -0.107945607 H 0.017750410 -0.000013811 1.259967353 O -0.255412248 0.000181682 3.130143486 H -1.047072883 -0.000041463 3.673011187 C 0.882135070 0.000024453 3.986478486 H 1.755447044 0.000097379 3.342012500 H 0.915157391 0.888914246 4.615698861 H 0.915117168 -0.889047272 4.615442733 save structure as file.. |
method | counterpoise corrected | remark | value |
CCSD(T)/CBS | yes | -5.294 |