49 Benzene ... Pyridine (TS) (1.00)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 1.0) 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 0.023538980 0.358823115 6.741095222 C 0.178222800 1.296784720 5.796218342 H 0.319993627 2.309310725 6.154120068 C 0.164013533 1.029494955 4.429718904 H 0.294253591 1.830520753 3.715833492 C -0.020324778 -0.282134730 4.004428473 H -0.036891231 -0.525253397 2.951080540 C -0.182173704 -1.267169063 4.973287562 H -0.328716725 -2.302380031 4.698516048 C -0.152971231 -0.899835962 6.316377068 H -0.276567365 -1.647349931 7.090478065 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -3.32 |