27 Benzene ... Pyridine (pi-pi) (0.90)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 0.9) Tags: dispersion Structure:
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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 -2.275906932 0.102166616 3.074721141 C -1.661021001 1.259834426 3.354785331 H -2.308625058 2.113005879 3.517297424 C -0.278806103 1.400682162 3.444956147 H 0.153042655 2.364332277 3.676172444 C 0.522145288 0.283702858 3.230742236 H 1.599714456 0.354087136 3.285576746 C -0.098406615 -0.924952180 2.937082659 H 0.477367895 -1.820574063 2.753007722 C -1.488920892 -0.962990063 2.871633241 H -1.997773817 -1.891443441 2.642790567 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -0.73 |