35 HBr ... methanol 2.00From 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 2.0) Tags: H-bond(X-O), fluorine Structure:
8
Br 0.430759046 -0.000115215 -0.107945607 H 0.017750410 -0.000013811 1.259967353 O -0.528589313 0.000377185 5.000418257 H -1.320249948 0.000154040 5.543285958 C 0.608958005 0.000219956 5.856753257 H 1.482269979 0.000292882 5.212287271 H 0.641980326 0.889109749 6.485973632 H 0.641940103 -0.888851769 6.485717504 save structure as file.. |
method | counterpoise corrected | remark | value |
CCSD(T)/CBS | yes | -1.054 |