32 trichlorometOH ... wat 1.05From Dataset: X40x10: Dissociation curves for the X40 data setDataset reference: Řezáč, J., Riley, K.E., Hobza, P., J. Chem. Theory Comput. (2012), DOI: 10.1021/ct300647k Optimization level: MP2/cc-pVTZ (intermolecular distance scaled by 1.05) Tags: H-bond(O-O), chlorine Structure:
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O -0.778073626 0.205937567 -0.003744167 H 0.204621770 0.306150037 -0.005250247 C -1.064673043 -1.099865265 -0.000037626 Cl -2.818149715 -1.288073131 0.002340120 Cl -0.388554792 -1.946140752 -1.447422763 Cl -0.385461107 -1.938612521 1.450299192 O 2.022426827 0.380715197 -0.007313203 H 2.392673455 -0.079336805 -0.765558809 H 2.393680142 -0.076156614 0.752404123 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -10.137 |