Home Features All Datasets Advanced search How to cite FAQ Contact

60 Ethyne ... AcOH (OH-pi) (0.95)

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 0.95)

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    2.756897666  -0.606963023   0.440602247
O    2.502718608   0.349139224  -0.258235501
O    1.808993047  -1.381303250   1.008288852
H    0.947993659  -1.014004263   0.740517710
C    4.132532819  -1.088412853   0.790753155
H    4.870918632  -0.450862765   0.319902831
H    4.258743335  -1.076558127   1.870788479
H    4.254809962  -2.116257399   0.457518825

save structure as file..



Energies:

method counterpoise corrected remark value
CCSD(T)/CBS yes -4.78