40 Benzene ... Neopentane (1.50)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 1.5) 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 0.107031353 0.455450999 6.406023821 C 1.553280034 0.634238357 5.951062333 H 1.969136752 1.567516235 6.334485313 H 2.176679353 -0.186377269 6.309916202 H 1.613889167 0.653629646 4.862128116 C 0.052639984 0.424079861 7.930889137 H -0.973150042 0.296659438 8.279976912 H 0.648045885 -0.401607006 8.323442874 H 0.440934468 1.351964487 8.353794719 C -0.442348681 -0.854040975 5.845727801 H -1.477222283 -1.004316012 6.158399390 H 0.144107895 -1.703014737 6.201539068 H -0.413568851 -0.854493752 4.755413558 C -0.734341430 1.620022686 5.889818346 H -0.712800473 1.656053080 4.799819783 H -1.774130578 1.516253116 6.204300828 H -0.358688833 2.570717158 6.271925257 save structure as file.. |
method | counterpoise corrected | remark | value |
CCSD(T)/CBS | yes | -0.77 |