35 HBr ... methanol 1.25From 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 1.25) Tags: H-bond(X-O), fluorine Structure:
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Br 0.430759046 -0.000115215 -0.107945607 H 0.017750410 -0.000013811 1.259967353 O -0.323717365 0.000230566 3.597786469 H -1.115378000 0.000007421 4.140654170 C 0.813829953 0.000073337 4.454121469 H 1.687141927 0.000146263 3.809655483 H 0.846852274 0.888963130 5.083341844 H 0.846812051 -0.888998388 5.083085716 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -4.095 |