52 Benzene ... 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 0.964080386 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 -0.138089650 0.571131947 4.113232273 O -0.606279244 1.620578570 3.733971888 O 0.265122928 -0.406431319 3.273947013 H 0.096418107 -0.080517734 2.372541759 C 0.071864650 0.174144861 5.544638064 H -0.238101501 0.983481444 6.194626951 H -0.504216078 -0.722479113 5.761589178 H 1.120362071 -0.061987225 5.709656648 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -3.97 |