37 Cyclopentane ... Neopentane (1.50)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 1.5) 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 0.081772590 0.156382526 7.046536232 C -0.014571607 0.004296550 8.562176711 H 0.977974761 -0.011169654 9.014533932 H -0.573496375 0.832181051 9.000611623 H -0.521736305 -0.924369529 8.827526301 C 0.795825833 1.463287640 6.710911352 H 0.877345379 1.596786772 5.631229478 H 0.252353446 2.317976075 7.116412736 H 1.803430376 1.473938055 7.129144353 C -1.323239223 0.176207174 6.449216709 H -1.286307635 0.293397109 5.365367743 H -1.905538755 1.003630732 6.857562629 H -1.853142283 -0.751579670 6.670546002 C 0.869672404 -1.017102378 6.469198059 H 0.374452088 -1.964093115 6.689441207 H 0.964515577 -0.929919614 5.386063282 H 1.874390488 -1.054507016 6.892946515 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -0.71 |