60 Ethyne ... AcOH (OH-pi) (1.10)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 1.1) 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 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 save structure as file.. |
method | counterpoise corrected | remark | value |
CCSD(T)/CBS | yes | -4.39 |