37 Cyclopentane ... 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 0.799914079 -1.022051643 0.687736956 H 0.853555876 -1.122051012 -0.398014355 H 1.491402098 -1.744169358 1.119720403 C 1.116887003 0.424952788 1.099662054 H 1.838142304 0.890145042 0.430452563 H 1.555569586 0.439824638 2.097083555 C -0.244559155 1.165689590 1.102977140 H -0.258077602 2.000863135 0.405323332 H -0.448804499 1.576995819 2.090984469 C -1.298714178 0.103811907 0.739308994 H -1.473560779 0.105243377 -0.338005451 H -2.256734278 0.278041178 1.227158427 C -0.646879933 -1.220068359 1.136306600 H -1.124439184 -2.087627024 0.682993267 H -0.686018645 -1.345283315 2.220220065 C 0.110811511 0.212934164 8.347438230 C 0.014467314 0.060848188 9.863078709 H 1.007013682 0.045381984 10.315435930 H -0.544457454 0.888732689 10.301513621 H -0.492697384 -0.867817891 10.128428299 C 0.824864754 1.519839278 8.011813350 H 0.906384300 1.653338410 6.932131476 H 0.281392367 2.374527713 8.417314734 H 1.832469297 1.530489693 8.430046351 C -1.294200302 0.232758812 7.750118707 H -1.257268714 0.349948747 6.666269741 H -1.876499834 1.060182370 8.158464627 H -1.824103362 -0.695028032 7.971448000 C 0.898711325 -0.960550740 7.770100057 H 0.403491009 -1.907541477 7.990343205 H 0.993554498 -0.873367976 6.686965280 H 1.903429409 -0.997955378 8.193848513 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -0.19 |