40 Benzene ... Neopentane (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 0.311953526 0.561023339 0.496698861 H 0.742136078 1.553369105 0.481565708 C 1.142182348 -0.558074610 0.536061849 H 2.216511315 -0.434250142 0.552350145 C 0.587804145 -1.836687045 0.554144351 H 1.231912390 -2.704841527 0.585221787 C -0.796657722 -1.996375617 0.532963001 H -1.226774425 -2.988444274 0.548637085 C -1.626892968 -0.877473651 0.494168282 H -2.701122115 -1.001349968 0.479814980 C -1.072665248 0.401205905 0.475973972 H -1.716973569 1.269401170 0.445919947 C 0.138494249 0.480587432 5.626685501 C 1.584742930 0.659374790 5.171724013 H 2.000599648 1.592652668 5.555146993 H 2.208142249 -0.161240836 5.530577882 H 1.645352063 0.678766079 4.082789796 C 0.084102880 0.449216294 7.151550817 H -0.941687146 0.321795871 7.500638592 H 0.679508781 -0.376470573 7.544104554 H 0.472397364 1.377100920 7.574456399 C -0.410885785 -0.828904542 5.066389481 H -1.445759387 -0.979179579 5.379061070 H 0.175570791 -1.677878304 5.422200748 H -0.382105955 -0.829357319 3.976075238 C -0.702878534 1.645159119 5.110480026 H -0.681337577 1.681189513 4.020481463 H -1.742667682 1.541389549 5.424962508 H -0.327225937 2.595853591 5.492586937 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -1.7 |