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39 methanol ... fluoromethane 1.25

From Dataset: X40x10: Dissociation curves for the X40 data set

Dataset 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(O-XC), fluorine


Structure:

11

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    1.204221794   0.000007765  -3.132706868
C   -0.106272693   0.000002113  -3.596546454
H   -0.088563941   0.000001757  -4.682108735
H   -0.607733426  -0.888576505  -3.225867675
H   -0.607740479   0.888576904  -3.225868100

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Energies:

method counterpoise corrected remark value
CCSD(T)/CBS yes -2.592