H3CCl…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 -0.0002309113 0.0653402534 -5.0131257612 Cl -0.0099241663 -0.2452284992 -3.2617853521 H 1.0280890181 0.1287541059 -5.3490452849 H -0.5075518238 -0.7520483719 -5.5117452403 H -0.5161439944 0.9987695393 -5.2050903869 O -0.0081566026 -0.0657703862 -0.0053178212 C 0.0037516180 1.1449349361 -0.0450483094 H 0.0123258907 1.6901146401 -0.9999699276 H 0.0061689711 1.7537337836 0.8724160831 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/aug-cc-pVDZ | yes | -0.78 | |
| CCSD(T)/aug-cc-pVTZ | yes | -1.05 | |
| CCSD(T)/aug-cc-pVQZ | yes | -1.12 |