60 Ethyne ... AcOH (OH-pi) (0.95)From Dataset: S66x8: Dissociation curves for the S66 datasetDataset 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:
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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.. |
method | counterpoise corrected | remark | value |
CCSD(T)/CBS | yes | -4.78 |