47 Benzene ... Benzene (TS)From 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: mixed T-shape Structure:
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C 0.729188666 1.113101217 0.326728253 H 1.303215897 2.014222336 0.159160270 C 1.375087369 -0.119366352 0.412776946 H 2.450514736 -0.174623998 0.313307203 C 0.635039807 -1.280553386 0.629385409 H 1.136334479 -2.236017467 0.700217157 C -0.750985629 -1.209654296 0.757890338 H -1.324525898 -2.111412827 0.924198912 C -1.397034430 0.022670814 0.673089633 H -2.472425369 0.078488260 0.773997991 C -0.656897314 1.184296216 0.458338585 H -1.157828445 2.140587131 0.395096082 C 0.158106194 0.152890320 4.085882848 H 0.280232601 0.378373776 3.035456414 C -0.932975374 -0.602008291 4.513219117 H -1.653479903 -0.958522548 3.789524696 C -1.093675355 -0.896133614 5.866169184 H -1.940782942 -1.482102178 6.196416725 C -0.161792794 -0.435080234 6.794663262 H -0.285686290 -0.663046395 7.844670761 C 0.929792305 0.320021820 6.369422978 H 1.652911390 0.677855000 7.089805632 C 1.088596199 0.613506839 5.015931661 H 1.935854117 1.199581634 4.685884336 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS(aDZ) | yes | -2.876 | |
| CCSD(T)/CBS(haTZ) | yes | -2.843 | |
| CCSD(T)/CBS(haD->TZ) | yes | -2.828 | |
| MP2/cc-pVTZ | yes | -3.115 | |
| MP2/aug-cc-pVDZ | yes | -3.258 | |
| MP2/CBS | yes | -3.745 | |
| MP2C/CBS | yes | -2.964 | |
| SCS-MP2/CBS | yes | -2.577 | |
| SCS-MI-MP2/CBS | yes | -2.896 | |
| DW-MP2/CBS | yes | -2.951 | |
| MP3/CBS | yes | -2.353 | |
| MP2.5/CBS | yes | -3.049 | |
| CCSD/CBS | yes | -2.239 | |
| SCS-CCSD/CBS | yes | -2.833 | |
| SCS-MI-CCSD/CBS | yes | -2.906 |