37 Cyclopentane ... Neopentane (1.00)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 1.0) 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 0.049750868 0.094022052 5.612008976 C -0.046593329 -0.058063924 7.127649455 H 0.945953039 -0.073530128 7.580006676 H -0.605518097 0.769820577 7.566084367 H -0.553758027 -0.986730003 7.392999045 C 0.763804111 1.400927166 5.276384096 H 0.845323657 1.534426298 4.196702222 H 0.220331724 2.255615601 5.681885480 H 1.771408654 1.411577581 5.694617097 C -1.355260945 0.113846700 5.014689453 H -1.318329357 0.231036635 3.930840487 H -1.937560477 0.941270258 5.423035373 H -1.885164005 -0.813940144 5.236018746 C 0.837650682 -1.079462852 5.034670803 H 0.342430366 -2.026453589 5.254913951 H 0.932493855 -0.992280088 3.951536026 H 1.842368766 -1.116867490 5.458419259 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -2.41 |