H3CI…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 -0.002856 -0.019558 -5.330397 H 1.045954 0.093864 -5.635701 H -0.595591 0.851642 -5.639953 H -0.429584 -0.945744 -5.738263 I -0.066134 -0.146752 -3.181180 O -0.113554 0.065249 0.111662 C 0.013025 1.241486 0.407094 H 0.117501 2.037431 -0.365471 H 0.030706 1.580599 1.468835 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/aug-cc-pVDZ | yes | -1.87 | |
| CCSD(T)/aug-cc-pVTZ | yes | -2.15 | |
| CCSD(T)/aug-cc-pVQZ | yes | -2.25 |