40 Benzene ... Neopentane (1.10)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 1.1) 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 0.157860578 0.496059638 5.146980064 C 1.604109259 0.674846996 4.692018576 H 2.019965977 1.608124874 5.075441556 H 2.227508578 -0.145768630 5.050872445 H 1.664718392 0.694238285 3.603084359 C 0.103469209 0.464688500 6.671845380 H -0.922320817 0.337268077 7.020933155 H 0.698875110 -0.360998367 7.064399117 H 0.491763693 1.392573126 7.094750962 C -0.391519456 -0.813432336 4.586684044 H -1.426393058 -0.963707373 4.899355633 H 0.194937120 -1.662406098 4.942495311 H -0.362739626 -0.813885113 3.496369801 C -0.683512205 1.660631325 4.630774589 H -0.661971248 1.696661719 3.540776026 H -1.723301353 1.556861755 4.945257071 H -0.307859608 2.611325797 5.012881500 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -2.57 |