35 HBr ... methanol 0.95From 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 0.95) Tags: H-bond(X-O), fluorine Structure:
8
Br 0.430759046 -0.000115215 -0.107945607 H 0.017750410 -0.000013811 1.259967353 O -0.241768568 0.000171918 3.036733629 H -1.033429203 -0.000051227 3.579601330 C 0.895778750 0.000014689 3.893068629 H 1.769090724 0.000087615 3.248602643 H 0.928801071 0.888904482 4.522289004 H 0.928760848 -0.889057036 4.522032876 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -5.151 |