35 HBr ... methanol 0.80From 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 0.8) Tags: H-bond(X-O), fluorine Structure:
8
Br 0.430759046 -0.000115215 -0.107945607 H 0.017750410 -0.000013811 1.259967353 O -0.200794169 0.000142594 2.756207209 H -0.992454804 -0.000080551 3.299074910 C 0.936753149 -0.000014635 3.612542209 H 1.810065123 0.000058291 2.968076223 H 0.969775470 0.888875158 4.241762584 H 0.969735247 -0.889086360 4.241506456 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -2.213 |