35 HBr ... methanol 1.50From 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 1.5) Tags: H-bond(X-O), fluorine Structure:
8
Br 0.430759046 -0.000115215 -0.107945607 H 0.017750410 -0.000013811 1.259967353 O -0.392008030 0.000279439 4.065330503 H -1.183668665 0.000056294 4.608198204 C 0.745539288 0.000122210 4.921665503 H 1.618851262 0.000195136 4.277199517 H 0.778561609 0.889012003 5.550885878 H 0.778521386 -0.888949515 5.550629750 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -2.59 |