40 Benzene ... Neopentane (1.05)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 1.05) 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 0.164439036 0.501315319 4.984031165 C 1.610687717 0.680102677 4.529069677 H 2.026544435 1.613380555 4.912492657 H 2.234087036 -0.140512949 4.887923546 H 1.671296850 0.699493966 3.440135460 C 0.110047667 0.469944181 6.508896481 H -0.915742359 0.342523758 6.857984256 H 0.705453568 -0.355742686 6.901450218 H 0.498342151 1.397828807 6.931802063 C -0.384940998 -0.808176655 4.423735145 H -1.419814600 -0.958451692 4.736406734 H 0.201515578 -1.657150417 4.779546412 H -0.356161168 -0.808629432 3.333420902 C -0.676933747 1.665887006 4.467825690 H -0.655392790 1.701917400 3.377827127 H -1.716722895 1.562117436 4.782308172 H -0.301281150 2.616581478 4.849932601 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -2.8 |