49 Benzene ... Pyridine (TS) (1.10)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 1.1) 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 0.019619367 0.295628752 7.052016144 C 0.174303187 1.233590357 6.107139264 H 0.316074014 2.246116362 6.465040990 C 0.160093920 0.966300592 4.740639826 H 0.290333978 1.767326390 4.026754414 C -0.024244391 -0.345329093 4.315349395 H -0.040810844 -0.588447760 3.262001462 C -0.186093317 -1.330363426 5.284208484 H -0.332636338 -2.365574394 5.009436970 C -0.156890844 -0.963030325 6.627297990 H -0.280486978 -1.710544294 7.401398987 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -3.02 |