27 Benzene ... Pyridine (pi-pi) (1.25)From Dataset: S66x8: Dissociation curves for the S66 datasetDataset reference: Řezáč, J., Riley, K.E., Hobza, P., J. Chem. Theory Comput. (2011), DOI: 10.1021/ct2002946 Optimization level: MP2/cc-pVTZ (intermolecular distance scaled by 1.25) Tags: dispersion 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 -2.607237653 0.264348261 4.279951076 C -1.992351722 1.422016071 4.560015266 H -2.639955779 2.275187524 4.722527359 C -0.610136824 1.562863807 4.650186082 H -0.178288066 2.526513922 4.881402379 C 0.190814567 0.445884503 4.435972171 H 1.268383735 0.516268781 4.490806681 C -0.429737336 -0.762770535 4.142312594 H 0.146037174 -1.658392418 3.958237657 C -1.820251613 -0.800808418 4.076863176 H -2.329104538 -1.729261796 3.848020502 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -1.97 |