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F3CI…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     1.837397     0.157716    -0.017230
F     2.150182     1.164408    -0.879874
F     2.276280     0.540634     1.265292
F     2.529957    -0.957222    -0.378116
I    -0.282855    -0.221166     0.000021
O    -3.578242    -0.394535     0.019251
C    -4.007487     0.746410    -0.009440
H    -3.331977     1.631931    -0.038418
H    -5.101275     0.961430    -0.008021


save structure as file..
Energies:

method counterpoise corrected remark value
CCSD(T)/aug-cc-pVTZ yes -3.72