50 Benzene ... Ethyne (CH-pi) (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: mixed Structure:
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C 0.836611945 1.114856004 0.231007899 H 1.485452496 1.979680492 0.214704905 C 1.384187808 -0.166965327 0.260056882 H 2.457684188 -0.296287533 0.266059770 C 0.547479343 -1.281846518 0.286930509 H 0.971917839 -2.275979177 0.313876700 C -0.836667095 -1.115003650 0.284562794 H -1.485553528 -1.979568513 0.309697837 C -1.384162741 0.166850149 0.255605400 H -2.457644693 0.296459269 0.258540553 C -0.547498329 1.281748263 0.228977433 H -0.972141239 2.276001368 0.211160926 C 0.006738815 0.092991474 4.539937847 H 0.003729681 0.075435926 3.475862342 C 0.010399262 0.112572328 5.752314020 H 0.013511670 0.129745256 6.813511031 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -1.79 |