40 Benzene ... Neopentane (1.00)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 1.0) 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 0.171104969 0.506640887 4.818915490 C 1.617353650 0.685428245 4.363954002 H 2.033210368 1.618706123 4.747376982 H 2.240752969 -0.135187381 4.722807871 H 1.677962783 0.704819534 3.275019785 C 0.116713600 0.475269749 6.343780806 H -0.909076426 0.347849326 6.692868581 H 0.712119501 -0.350417118 6.736334543 H 0.505008084 1.403154375 6.766686388 C -0.378275065 -0.802851087 4.258619470 H -1.413148667 -0.953126124 4.571291059 H 0.208181511 -1.651824849 4.614430737 H -0.349495235 -0.803303864 3.168305227 C -0.670267814 1.671212574 4.302710015 H -0.648726857 1.707242968 3.212711452 H -1.710056962 1.567443004 4.617192497 H -0.294615217 2.621907046 4.684816926 save structure as file.. |
method | counterpoise corrected | remark | value |
CCSD(T)/CBS | yes | -2.89 |