37 Cyclopentane ... Neopentane (0.90)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 0.9) 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 0.042206172 0.079329188 5.274017427 C -0.054138025 -0.072756788 6.789657906 H 0.938408343 -0.088222992 7.242015127 H -0.613062793 0.755127713 7.228092818 H -0.561302723 -1.001422867 7.055007496 C 0.756259415 1.386234302 4.938392547 H 0.837778961 1.519733434 3.858710673 H 0.212787028 2.240922737 5.343893931 H 1.763863958 1.396884717 5.356625548 C -1.362805641 0.099153836 4.676697904 H -1.325874053 0.216343771 3.592848938 H -1.945105173 0.926577394 5.085043824 H -1.892708701 -0.828633008 4.898027197 C 0.830105986 -1.094155716 4.696679254 H 0.334885670 -2.041146453 4.916922402 H 0.924949159 -1.006972952 3.613544477 H 1.834824070 -1.131560354 5.120427710 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -1.61 |