49 Benzene ... Pyridine (TS) (1.05)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 1.05) Tags: mixed Structure:
23
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 0.021564872 0.326995354 6.897690149 C 0.176248692 1.264956959 5.952813269 H 0.318019519 2.277482964 6.310714995 C 0.162039425 0.997667194 4.586313831 H 0.292279483 1.798692992 3.872428419 C -0.022298886 -0.313962491 4.161023400 H -0.038865339 -0.557081158 3.107675467 C -0.184147812 -1.298996824 5.129882489 H -0.330690833 -2.334207792 4.855110975 C -0.154945339 -0.931663723 6.472971995 H -0.278541473 -1.679177692 7.247072992 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -3.26 |