39 methanol ... fluoromethane 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(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 1.274029167 0.000010942 -3.641471175 C -0.036465320 0.000005290 -4.105310761 H -0.018756568 0.000004934 -5.190873042 H -0.537926053 -0.888573328 -3.734631982 H -0.537933106 0.888580081 -3.734632407 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -1.54 |