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F3CCl…OCH2

From Dataset: Small Halogen Bonding Complexes

Dataset reference: Riley, K.E., Hobza, P., J. Chem. Theory Coput., 4, 232-242 (2008)

Optimization level: MP2/cc-pVTZ




Structure:

9

C   1.472653    0.072305   -0.006174
Cl -0.237519   -0.416571    0.000828
F   1.903100    0.229501    1.291713
F   2.220170   -0.911871   -0.610750
F   1.641736    1.236724   -0.675184
O  -3.495186   -0.572407    0.011475
C  -3.580046    0.635801   -0.012235
H  -2.686183    1.276149   -0.023767
H  -4.555203    1.146996   -0.023657


save structure as file..
Energies:

method counterpoise corrected remark value
CCSD(T)/aug-cc-pVTZ yes -1.84