37 Cyclopentane ... Neopentane (1.10)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 1.1) Tags: dispersion Structure:
32
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 0.056694745 0.107544856 5.923084718 C -0.039649452 -0.044541120 7.438725197 H 0.952896916 -0.060007324 7.891082418 H -0.598574220 0.783343381 7.877160109 H -0.546814150 -0.973207199 7.704074787 C 0.770747988 1.414449970 5.587459838 H 0.852267534 1.547949102 4.507777964 H 0.227275601 2.269138405 5.992961222 H 1.778352531 1.425100385 6.005692839 C -1.348317068 0.127369504 5.325765195 H -1.311385480 0.244559439 4.241916229 H -1.930616600 0.954793062 5.734111115 H -1.878220128 -0.800417340 5.547094488 C 0.844594559 -1.065940048 5.345746545 H 0.349374243 -2.012930785 5.565989693 H 0.939437732 -0.978757284 4.262611768 H 1.849312643 -1.103344686 5.769495001 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -2.14 |