40 Benzene ... Neopentane (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: 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 0.184739864 0.517534118 4.481178117 C 1.630988545 0.696321476 4.026216629 H 2.046845263 1.629599354 4.409639609 H 2.254387864 -0.124294150 4.385070498 H 1.691597678 0.715712765 2.937282412 C 0.130348495 0.486162980 6.006043433 H -0.895441531 0.358742557 6.355131208 H 0.725754396 -0.339523887 6.398597170 H 0.518642979 1.414047606 6.428949015 C -0.364640170 -0.791957856 3.920882097 H -1.399513772 -0.942232893 4.233553686 H 0.221816406 -1.640931618 4.276693364 H -0.335860340 -0.792410633 2.830567854 C -0.656632919 1.682105805 3.964972642 H -0.635091962 1.718136199 2.874974079 H -1.696422067 1.578336235 4.279455124 H -0.280980322 2.632800277 4.347079553 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -1.86 |