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35 HBr ... methanol 2.00

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 2.0)

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


Structure:

8

Br    0.430759046  -0.000115215  -0.107945607
H    0.017750410  -0.000013811   1.259967353
O   -0.528589313   0.000377185   5.000418257
H   -1.320249948   0.000154040   5.543285958
C    0.608958005   0.000219956   5.856753257
H    1.482269979   0.000292882   5.212287271
H    0.641980326   0.889109749   6.485973632
H    0.641940103  -0.888851769   6.485717504

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Energies:

method counterpoise corrected remark value
CCSD(T)/CBS yes -1.054