49 Benzene ... Pyridine (TS) (1.50)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 1.5) 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 0.004655405 0.054370738 8.239023348 C 0.159339225 0.992332343 7.294146468 H 0.301110052 2.004858348 7.652048194 C 0.145129958 0.725042578 5.927647030 H 0.275370016 1.526068376 5.213761618 C -0.039208353 -0.586587107 5.502356599 H -0.055774806 -0.829705774 4.449008666 C -0.201057279 -1.571621440 6.471215688 H -0.347600300 -2.606832408 6.196444174 C -0.171854806 -1.204288339 7.814305194 H -0.295450940 -1.951802308 8.588406191 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -1.05 |