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60 Ethyne ... AcOH (OH-pi) (1.10)

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 1.1)

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    3.069969893  -0.746109565   0.542873119
O    2.815790835   0.209992682  -0.155964629
O    2.122065274  -1.520449792   1.110559724
H    1.261065886  -1.153150805   0.842788582
C    4.445605046  -1.227559395   0.893024027
H    5.183990859  -0.590009307   0.422173703
H    4.571815562  -1.215704669   1.973059351
H    4.567882189  -2.255403941   0.559789697

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Energies:

method counterpoise corrected remark value
CCSD(T)/CBS yes -4.39