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F3CBr…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      1.656945    0.137427   -0.006831
F      2.103220    0.256553    1.289239
F      2.339769   -0.885304   -0.623119
F      1.902667    1.292776   -0.665151
Br    -0.246349   -0.280315    0.002243
O     -3.524599   -0.484930    0.011495
C     -3.752447    0.718223   -0.014241
H     -2.928017    1.462763   -0.029180
H     -4.790850    1.117590   -0.023583


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Energies:

method counterpoise corrected remark value
CCSD(T)/aug-cc-pVTZ yes -2.58