37 Cyclopentane ... Neopentane (1.25)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 1.25) 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 0.066457920 0.126558080 6.360460942 C -0.029886277 -0.025527896 7.876101421 H 0.962660091 -0.040994100 8.328458642 H -0.588811045 0.802356605 8.314536333 H -0.537050975 -0.954193975 8.141451011 C 0.780511163 1.433463194 6.024836062 H 0.862030709 1.566962326 4.945154188 H 0.237038776 2.288151629 6.430337446 H 1.788115706 1.444113609 6.443069063 C -1.338553893 0.146382728 5.763141419 H -1.301622305 0.263572663 4.679292453 H -1.920853425 0.973806286 6.171487339 H -1.868456953 -0.781404116 5.984470712 C 0.854357734 -1.046926824 5.783122769 H 0.359137418 -1.993917561 6.003365917 H 0.949200907 -0.959744060 4.699987992 H 1.859075818 -1.084331462 6.206871225 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -1.47 |