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59 Ethyne ... Water (CH-O) (0.90)

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 0.9)

Tags: mixed


Structure:

7

C   -1.006867219  -0.030568213  -0.024772854
H    0.059003329  -0.060939737  -0.049365618
C   -2.218743796   0.003173470   0.002599196
H   -3.279277302   0.033524906   0.027200480
O    2.065715924  -0.137963016  -0.109528915
H    2.636072339  -0.727732397   0.387498011
H    2.637711766   0.213025006  -0.794901069

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Energies:

method counterpoise corrected remark value
CCSD(T)/CBS yes -2.52