27 Benzene ... Pyridine (pi-pi)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: dispersion pi-pi Structure:
23
C 0.818746988 0.864172340 0.188286116 H 1.466113611 1.716667667 0.344721407 C 1.368997119 -0.390523941 -0.066698182 H 2.443036367 -0.511861940 -0.110574439 C 0.534378602 -1.488493196 -0.271888037 H 0.960848252 -2.461564217 -0.475507491 C -0.849115613 -1.330507345 -0.219896434 H -1.497069424 -2.181860285 -0.379553211 C -1.399485456 -0.076030202 0.040434165 H -2.472686669 0.044907778 0.093382057 C -0.565292303 1.021403360 0.242279208 H -0.992556673 1.993661308 0.446258168 N -2.398431987 0.162140876 3.520411366 C -1.783546056 1.319808686 3.800475556 H -2.431150113 2.172980139 3.962987649 C -0.401331158 1.460656422 3.890646372 H 0.030517600 2.424306537 4.121862669 C 0.399620233 0.343677118 3.676432461 H 1.477189401 0.414061396 3.731266971 C -0.220931670 -0.864977920 3.382772884 H 0.354842840 -1.760599803 3.198697947 C -1.611445947 -0.903015803 3.317323466 H -2.120298872 -1.831469181 3.088480792 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS(aDZ) | yes | -3.439 | |
| CCSD(T)/CBS(haTZ) | yes | -3.375 | |
| CCSD(T)/CBS(haD->TZ) | yes | -3.342 | |
| MP2/cc-pVTZ | yes | -4.343 | |
| MP2/aug-cc-pVDZ | yes | -4.84 | |
| MP2/CBS | yes | -5.432 | |
| MP2C/CBS | yes | -3.396 | |
| SCS-MP2/CBS | yes | -3.54 | |
| SCS-MI-MP2/CBS | yes | -3.802 | |
| DW-MP2/CBS | yes | -3.973 | |
| MP3/CBS | yes | -2.27 | |
| MP2.5/CBS | yes | -3.851 | |
| CCSD/CBS | yes | -2.337 | |
| SCS-CCSD/CBS | yes | -3.394 | |
| SCS-MI-CCSD/CBS | yes | -3.405 |