40 Benzene ... Neopentane (2.00)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 2.0) 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 0.045662841 0.406422282 7.926126522 C 1.491911522 0.585209640 7.471165034 H 1.907768240 1.518487518 7.854588014 H 2.115310841 -0.235405986 7.830018903 H 1.552520655 0.604600929 6.382230817 C -0.008728528 0.375051144 9.450991838 H -1.034518554 0.247630721 9.800079613 H 0.586677373 -0.450635723 9.843545575 H 0.379565956 1.302935770 9.873897420 C -0.503717193 -0.903069692 7.365830502 H -1.538590795 -1.053344729 7.678502091 H 0.082739383 -1.752043454 7.721641769 H -0.474937363 -0.903522469 6.275516259 C -0.795709942 1.570993969 7.409921047 H -0.774168985 1.607024363 6.319922484 H -1.835499090 1.467224399 7.724403529 H -0.420057345 2.521688441 7.792027958 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -0.19 |