60 Ethyne ... AcOH (OH-pi) (0.90)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 0.9) 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 2.651741493 -0.560225828 0.406251026 O 2.397562435 0.395876419 -0.292586722 O 1.703836874 -1.334566055 0.973937631 H 0.842837486 -0.967267068 0.706166489 C 4.027376646 -1.041675658 0.756401934 H 4.765762459 -0.404125570 0.285551610 H 4.153587162 -1.029820932 1.836437258 H 4.149653789 -2.069520204 0.423167604 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -4.28 |