49 Benzene ... Pyridine (TS) (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: mixed Structure:
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C 0.845077202 1.057918690 0.699454900 H 1.506406005 1.903221780 0.833382351 C 1.375509314 -0.217455339 0.511160934 H 2.447183668 -0.361472579 0.502852324 C 0.524068101 -1.307044317 0.333192325 H 0.935727260 -2.296026407 0.184923048 C -0.857715735 -1.121463408 0.346384085 H -1.518381190 -1.966458055 0.208363251 C -1.388045696 0.153634383 0.537613494 H -2.459717525 0.297415869 0.550032292 C -0.536613149 1.243422206 0.712738819 H -0.948924265 2.232806277 0.857366346 N 0.027590785 0.424148751 6.419688279 C 0.182274605 1.362110356 5.474811399 H 0.324045432 2.374636361 5.832713125 C 0.168065338 1.094820591 4.108311961 H 0.298305396 1.895846389 3.394426549 C -0.016272973 -0.216809094 3.683021530 H -0.032839426 -0.459927761 2.629673597 C -0.178121899 -1.201843427 4.651880619 H -0.324664920 -2.237054395 4.377109105 C -0.148919426 -0.834510326 5.994970125 H -0.272515560 -1.582024295 6.769071122 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -2.09 |