F3CBr…OCH2From Dataset: Small Halogen Bonding ComplexesDataset reference: Riley, K.E., Hobza, P., J. Chem. Theory Coput., 4, 232-242 (2008) Optimization level: MP2/cc-pVTZ Structure:
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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 save structure as file.. |
method | counterpoise corrected | remark | value |
CCSD(T)/aug-cc-pVTZ | yes | -2.58 |