39 methanol ... fluoromethane 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(O-XC), fluorine Structure:
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H 0.855171335 -0.000008119 -0.588786261 O 0.271546070 0.000016357 0.175592508 C 1.084050448 0.000001807 1.335251990 H 0.417831608 -0.000002486 2.192984764 H 1.718489566 -0.886312946 1.398035525 H 1.718498554 0.886309236 1.398050411 F 1.078568522 0.000002047 -2.216931115 C -0.231925965 -0.000003605 -2.680770701 H -0.214217213 -0.000003961 -3.766332982 H -0.733386698 -0.888582223 -2.310091922 H -0.733393751 0.888571186 -2.310092347 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -1.617 |