38 Cyclopentane ... CyclopentaneFrom 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 0.956880185 -0.891845634 1.141950005 H 1.504565968 -1.278357625 0.283420189 H 1.421384473 -1.314777934 2.031025457 C 0.990949429 0.658508299 1.145503845 H 1.510594456 1.023096462 0.259947883 H 1.516258229 1.059818131 2.010537025 C -0.479451941 1.102318793 1.103879102 H -0.616268611 2.064877218 0.613567367 H -0.874742231 1.189071444 2.118069595 C -1.182106501 -0.052796555 0.393345754 H -0.948882159 -0.026830303 -0.673804592 H -2.265664523 -0.033564738 0.501274026 C -0.530659579 -1.274889539 1.039309594 H -0.690390612 -2.197020928 0.482992214 H -0.950849387 -1.415411973 2.036747824 C -1.131985166 -0.383918557 5.055966263 H -1.465119664 -0.147219942 4.043381900 H -1.936773566 -0.927017020 5.548952766 C 0.181621285 -1.179463470 5.008205065 H 0.231566226 -1.837206160 4.142071243 H 0.261908905 -1.810821101 5.892590357 C 1.310936507 -0.116757644 5.008801159 H 1.932201462 -0.177436493 4.116927540 H 1.968345999 -0.266640686 5.864206329 C 0.600763138 1.244911105 5.116667992 H 0.420899962 1.653402890 4.120668868 H 1.181147095 1.979314606 5.672641260 C -0.741289323 0.910438665 5.766479852 H -1.480957888 1.702950434 5.661598551 H -0.601249394 0.718798616 6.833028811 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS(aDZ) | yes | -2.997 | |
| CCSD(T)/CBS(haTZ) | yes | -2.977 | |
| CCSD(T)/CBS(haD->TZ) | yes | -2.986 | |
| MP2/cc-pVTZ | yes | -2.569 | |
| MP2/aug-cc-pVDZ | yes | -2.641 | |
| MP2/CBS | yes | -3.137 | |
| MP2C/CBS | yes | -3.09 | |
| SCS-MP2/CBS | yes | -1.862 | |
| SCS-MI-MP2/CBS | yes | -2.189 | |
| DW-MP2/CBS | yes | -2.112 | |
| MP3/CBS | yes | -2.463 | |
| MP2.5/CBS | yes | -2.8 | |
| CCSD/CBS | yes | -2.259 | |
| SCS-CCSD/CBS | yes | -3.085 | |
| SCS-MI-CCSD/CBS | yes | -3.163 |