25 Pyridine ... 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:
22
N 1.572481449 0.254549158 -0.256481315 C 0.969359901 -0.903160318 0.044526135 H 1.613638914 -1.772181205 0.102345198 C -0.398158115 -1.028819113 0.280960430 H -0.818424770 -1.991737105 0.533563638 C -1.195805250 0.106557792 0.195397324 H -2.260689643 0.049538649 0.373442796 C -0.587128291 1.317412387 -0.120105440 H -1.161812234 2.229500027 -0.200462573 C 0.788547332 1.339705671 -0.332240527 H 1.288432016 2.268794361 -0.578526896 N -0.533723269 -1.515861627 3.844143710 C -1.466201362 -0.555232172 3.917994868 H -2.468990609 -0.886186971 4.160187734 C -1.204198324 0.795836252 3.708615487 H -2.002756081 1.520341687 3.786886580 C 0.095229009 1.185077535 3.398347078 H 0.337213567 2.224076017 3.222475823 C 1.074788317 0.202179380 3.314985614 H 2.097089556 0.448925125 3.066548634 C 0.712308597 -1.122958378 3.548178608 H 1.456169362 -1.908513012 3.491730011 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS(aDZ) | yes | -3.895 | |
| CCSD(T)/CBS(haTZ) | yes | -3.831 | |
| CCSD(T)/CBS(haD->TZ) | yes | -3.801 | |
| MP2/cc-pVTZ | yes | -4.875 | |
| MP2/aug-cc-pVDZ | yes | -5.366 | |
| MP2/CBS | yes | -6.006 | |
| MP2C/CBS | yes | -3.911 | |
| SCS-MP2/CBS | yes | -4.05 | |
| SCS-MI-MP2/CBS | yes | -4.329 | |
| DW-MP2/CBS | yes | -4.557 | |
| MP3/CBS | yes | -2.705 | |
| MP2.5/CBS | yes | -4.355 | |
| CCSD/CBS | yes | -2.77 | |
| SCS-CCSD/CBS | yes | -3.841 | |
| SCS-MI-CCSD/CBS | yes | -3.861 |