37 Cyclopentane ... NeopentaneFrom Dataset: S66: A Well-balanced Database of Benchmark Interaction Energies Relevant to Biomolecular StructureDataset reference: Řezáč, J., Riley, K.E., Hobza, P., J. Chem. Theory Comput. (2011), DOI: 10.1021/ct2002946 Optimization level: MP2/cc-pVTZ (interpolated CCSD(T)/CBS minimum) Tags: dispersion aliphatic-aliphatic 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 0.049846147 0.094207603 5.616277345 C -0.046498050 -0.057878373 7.131917824 H 0.946048318 -0.073344577 7.584275045 H -0.605422818 0.770006128 7.570352736 H -0.553662748 -0.986544452 7.397267414 C 0.763899390 1.401112717 5.280652465 H 0.845418936 1.534611849 4.200970591 H 0.220427003 2.255801152 5.686153849 H 1.771503933 1.411763132 5.698885466 C -1.355165666 0.114032251 5.018957822 H -1.318234078 0.231222186 3.935108856 H -1.937465198 0.941455809 5.427303742 H -1.885068726 -0.813754593 5.240287115 C 0.837745961 -1.079277301 5.038939172 H 0.342525645 -2.026268038 5.259182320 H 0.932589134 -0.992094537 3.955804395 H 1.842464045 -1.116681939 5.462687628 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS(aDZ) | yes | -2.404 | |
| CCSD(T)/CBS(haTZ) | yes | -2.386 | |
| CCSD(T)/CBS(haD->TZ) | yes | -2.397 | |
| MP2/cc-pVTZ | yes | -2.01 | |
| MP2/aug-cc-pVDZ | yes | -2.058 | |
| MP2/CBS | yes | -2.485 | |
| MP2C/CBS | yes | -2.463 | |
| SCS-MP2/CBS | yes | -1.424 | |
| SCS-MI-MP2/CBS | yes | -1.683 | |
| DW-MP2/CBS | yes | -1.614 | |
| MP3/CBS | yes | -1.976 | |
| MP2.5/CBS | yes | -2.23 | |
| CCSD/CBS | yes | -1.783 | |
| SCS-CCSD/CBS | yes | -2.483 | |
| SCS-MI-CCSD/CBS | yes | -2.547 |