30 Benzene ... Ethene (1.25)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 1.25) Tags: dispersion Structure:
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C 0.835517177 1.115166934 0.021401313 H 1.484323978 1.980608580 0.019534297 C 1.383274965 -0.166147213 0.023765306 H 2.457149016 -0.295204681 0.022771076 C 0.547554655 -1.281316320 0.021685625 H 0.972936101 -2.275804531 0.019778528 C -0.835523128 -1.115161590 0.021399074 H -1.484334187 -1.980606395 0.019530093 C -1.383283584 0.166154134 0.023757746 H -2.457156177 0.295209058 0.022757066 C -0.547565766 1.281323471 0.021680249 H -0.972942841 2.275805478 0.019768726 C 0.655782108 -0.116790997 4.334749281 H 1.047242884 -1.123909825 4.330281015 H 1.370855892 0.693272977 4.330247693 C -0.655774411 0.116791634 4.334758172 H -1.370846358 -0.693272884 4.330262084 H -1.047237520 1.123910532 4.330299974 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -0.69 |