40 Benzene ... Neopentane (0.95)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 0.95) 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 0.177860194 0.512037792 4.651588049 C 1.624108875 0.690825150 4.196626561 H 2.039965593 1.624103028 4.580049541 H 2.247508194 -0.129790476 4.555480430 H 1.684718008 0.710216439 3.107692344 C 0.123468825 0.480666654 6.176453365 H -0.902321201 0.353246231 6.525541140 H 0.718874726 -0.345020213 6.569007102 H 0.511763309 1.408551280 6.599358947 C -0.371519840 -0.797454182 4.091292029 H -1.406393442 -0.947729219 4.403963618 H 0.214936736 -1.646427944 4.447103296 H -0.342740010 -0.797906959 3.000977786 C -0.663512589 1.676609479 4.135382574 H -0.641971632 1.712639873 3.045384011 H -1.703301737 1.572839909 4.449865056 H -0.287859992 2.627303951 4.517489485 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -2.68 |