30 Benzene ... Ethene (1.05)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 1.05) 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 0.655780794 -0.116790545 3.634209676 H 1.047241570 -1.123909373 3.629741410 H 1.370854578 0.693273429 3.629708088 C -0.655775725 0.116792086 3.634218567 H -1.370847672 -0.693272432 3.629722479 H -1.047238834 1.123910984 3.629760369 save structure as file.. |
method | counterpoise corrected | remark | value |
CCSD(T)/CBS | yes | -1.4 |