35 HBr ... methanol 0.90From 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 0.9) Tags: H-bond(X-O), fluorine Structure:
8
Br 0.430759046 -0.000115215 -0.107945607 H 0.017750410 -0.000013811 1.259967353 O -0.228110435 0.000162143 2.943224823 H -1.019771070 -0.000061002 3.486092524 C 0.909436883 0.000004914 3.799559823 H 1.782748857 0.000077840 3.155093837 H 0.942459204 0.888894707 4.428780198 H 0.942418981 -0.889066811 4.428524070 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -4.695 |