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31 trifluorometOH ... wat 0.80

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 0.8)

Tags: H-bond(O-O), fluorine


Structure:

9

O   -0.822589646   0.130751992  -0.004670180
H    0.151322978   0.236946671  -0.005208468
C   -1.094495060  -1.171586630  -0.000235811
F   -2.408360005  -1.348046797   0.002362133
F   -0.590968467  -1.812045684  -1.074390844
F   -0.587525050  -1.805322781   1.076316471
O    1.566836420   0.305130474  -0.005758352
H    2.021514608  -0.066011697  -0.765688549
H    2.021521705  -0.066981519   0.753697523

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Energies:

method counterpoise corrected remark value
CCSD(T)/CBS yes -4.935