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60 Ethyne ... AcOH (OH-pi) (2.00)

From Dataset: S66x8: Dissociation curves for the S66 dataset

Dataset reference: Řezáč, J., Riley, K.E., Hobza, P., J. Chem. Theory Comput. (2011), DOI: 10.1021/ct2002946

Optimization level: MP2/cc-pVTZ (intermolecular distance scaled by 2.0)

Tags: mixed


Structure:

12

C   -0.610562566   0.227503096  -0.170602070
H    0.107385058   0.861436027  -0.634209239
C   -1.386275728  -0.525325504   0.379973527
H   -2.080703238  -1.174067393   0.854379369
C    4.915715708  -1.566460669   1.145820354
O    4.661536650  -0.610358422   0.446982606
O    3.967811089  -2.340800896   1.713506959
H    3.106811701  -1.973501909   1.445735817
C    6.291350861  -2.047910499   1.495971262
H    7.029736674  -1.410360411   1.025120938
H    6.417561377  -2.036055773   2.576006586
H    6.413628004  -3.075755045   1.162736932

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Energies:

method counterpoise corrected remark value
CCSD(T)/CBS yes -0.56