49 Benzene ... Pyridine (TS) (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: 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 0.013906866 0.203528368 7.505156822 C 0.168590686 1.141489973 6.560279942 H 0.310361513 2.154015978 6.918181668 C 0.154381419 0.874200208 5.193780504 H 0.284621477 1.675226006 4.479895092 C -0.029956892 -0.437429477 4.768490073 H -0.046523345 -0.680548144 3.715142140 C -0.191805818 -1.422463810 5.737349162 H -0.338348839 -2.457674778 5.462577648 C -0.162603345 -1.055130709 7.080438668 H -0.286199479 -1.802644678 7.854539665 save structure as file.. |
method | counterpoise corrected | remark | value |
CCSD(T)/CBS | yes | -2.1 |