39 methanol ... fluoromethane 2.00From 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 2.0) 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 1.413643913 0.000017296 -4.658999789 C 0.103149426 0.000011644 -5.122839375 H 0.120858178 0.000011288 -6.208401656 H -0.398311307 -0.888566974 -4.752160596 H -0.398318360 0.888586435 -4.752161021 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -0.623 |