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32 trichlorometOH ... wat 1.25

From Dataset: X40x10: Dissociation curves for the X40 data set

Dataset 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 1.25)

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    2.368656377   0.394917304  -0.007706125
H    2.738903005  -0.065134698  -0.765951731
H    2.739909692  -0.061954507   0.752011201

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Energies:

method counterpoise corrected remark value
CCSD(T)/CBS yes -7.896