49 Benzene ... Pyridine (TS) (2.00)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 2.0) 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 -0.013337020 -0.235713984 9.666261556 C 0.141346800 0.702247621 8.721384676 H 0.283117627 1.714773626 9.079286402 C 0.127137533 0.434957856 7.354885238 H 0.257377591 1.235983654 6.640999826 C -0.057200778 -0.876671829 6.929594807 H -0.073767231 -1.119790496 5.876246874 C -0.219049704 -1.861706162 7.898453896 H -0.365592725 -2.896917130 7.623682382 C -0.189847231 -1.494373061 9.241543402 H -0.313443365 -2.241887030 10.015644399 save structure as file.. |
method | counterpoise corrected | remark | value |
CCSD(T)/CBS | yes | -0.33 |