60 Ethyne ... AcOH (OH-pi) (1.50)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 1.5) 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 3.894591055 -1.112616630 0.812250975 O 3.640411997 -0.156514383 0.113413227 O 2.946686436 -1.886956857 1.379937580 H 2.085687048 -1.519657870 1.112166438 C 5.270226208 -1.594066460 1.162401883 H 6.008612021 -0.956516372 0.691551559 H 5.396436724 -1.582211734 2.242437207 H 5.392503351 -2.621911006 0.829167553 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -1.77 |