37 Cyclopentane ... Neopentane (0.95)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 0.95) 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 0.046078361 0.086870055 5.447485941 C -0.050265836 -0.065215921 6.963126420 H 0.942280532 -0.080682125 7.415483641 H -0.609190604 0.762668580 7.401561332 H -0.557430534 -0.993882000 7.228476010 C 0.760131604 1.393775169 5.111861061 H 0.841651150 1.527274301 4.032179187 H 0.216659217 2.248463604 5.517362445 H 1.767736147 1.404425584 5.530094062 C -1.358933452 0.106694703 4.850166418 H -1.322001864 0.223884638 3.766317452 H -1.941232984 0.934118261 5.258512338 H -1.888836512 -0.821092141 5.071495711 C 0.833978175 -1.086614849 4.870147768 H 0.338757859 -2.033605586 5.090390916 H 0.928821348 -0.999432085 3.787012991 H 1.838696259 -1.124019487 5.293896224 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -2.25 |