32 trichlorometOH ... wat 1.10From 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 1.1) Tags: H-bond(O-O), chlorine Structure:
9
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 2.296676901 0.391964754 -0.007624439 H 2.666923529 -0.068087248 -0.765870045 H 2.667930216 -0.064907057 0.752092887 save structure as file.. |
method | counterpoise corrected | remark | value |
CCSD(T)/CBS | yes | -8.429 |