52 Benzene ... 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 0.964080386 0.875093309 0.378013637 H 1.659829610 1.699930824 0.446042274 C 1.431057086 -0.413133436 0.118991518 H 2.489524528 -0.587209167 -0.017012615 C 0.534127659 -1.477638897 0.042417552 H 0.896961292 -2.477388385 -0.152011989 C -0.830326821 -1.253604085 0.220856111 H -1.525760009 -2.079624353 0.164116545 C -1.297587152 0.034412611 0.480242627 H -2.354396072 0.208016117 0.628560956 C -0.400445087 1.099779211 0.561601368 H -0.760455137 2.093768799 0.784756979 C -0.128172903 0.551149662 4.247480013 O -0.596362497 1.600596285 3.868219628 O 0.275039675 -0.426413604 3.408194753 H 0.106334854 -0.100500019 2.506789499 C 0.081781397 0.154162576 5.678885804 H -0.228184754 0.963499159 6.328874691 H -0.494299331 -0.742461398 5.895836918 H 1.130278818 -0.081969510 5.843904388 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -4.58 |