37 Cyclopentane ... 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 0.799914079 -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 0.053280765 0.100896325 5.770143304 C -0.043063432 -0.051189651 7.285783783 H 0.949482936 -0.066655855 7.738141004 H -0.601988200 0.776694850 7.724218695 H -0.550228130 -0.979855730 7.551133373 C 0.767334008 1.407801439 5.434518424 H 0.848853554 1.541300571 4.354836550 H 0.223861621 2.262489874 5.840019808 H 1.774938551 1.418451854 5.852751425 C -1.351731048 0.120720973 5.172823781 H -1.314799460 0.237910908 4.088974815 H -1.934030580 0.948144531 5.581169701 H -1.881634108 -0.807065871 5.394153074 C 0.841180579 -1.072588579 5.192805131 H 0.345960263 -2.019579316 5.413048279 H 0.936023752 -0.985405815 4.109670354 H 1.845898663 -1.109993217 5.616553587 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -2.33 |