32 trichlorometOH ... wat 1.00From 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 1.0) 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 1.935769523 0.377160572 -0.007214859 H 2.306016151 -0.082891430 -0.765460465 H 2.307022838 -0.079711239 0.752502467 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -10.346 |