49 Benzene ... Pyridine (TS)From Dataset: S66: A Well-balanced Database of Benchmark Interaction Energies Relevant to Biomolecular StructureDataset reference: Řezáč, J., Riley, K.E., Hobza, P., J. Chem. Theory Comput. (2011), DOI: 10.1021/ct2002946 Optimization level: MP2/cc-pVTZ (interpolated CCSD(T)/CBS minimum) Tags: mixed T-shape 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 0.023117301 0.352024554 6.774544645 C 0.177801121 1.289986159 5.829667765 H 0.319571948 2.302512164 6.187569491 C 0.163591854 1.022696394 4.463168327 H 0.293831912 1.823722192 3.749282915 C -0.020746457 -0.288933291 4.037877896 H -0.037312910 -0.532051958 2.984529963 C -0.182595383 -1.273967624 5.006736985 H -0.329138404 -2.309178592 4.731965471 C -0.153392910 -0.906634523 6.349826491 H -0.276989044 -1.654148492 7.123927488 save structure as file.. |
method | counterpoise corrected | remark | value |
CCSD(T)/CBS(aDZ) | yes | -3.331 | |
CCSD(T)/CBS(haTZ) | yes | -3.304 | |
CCSD(T)/CBS(haD->TZ) | yes | -3.293 | |
MP2/cc-pVTZ | yes | -3.53 | |
MP2/aug-cc-pVDZ | yes | -3.641 | |
MP2/CBS | yes | -4.175 | |
MP2C/CBS | yes | -3.41 | |
SCS-MP2/CBS | yes | -2.999 | |
SCS-MI-MP2/CBS | yes | -3.362 | |
DW-MP2/CBS | yes | -3.472 | |
MP3/CBS | yes | -2.795 | |
MP2.5/CBS | yes | -3.485 | |
CCSD/CBS | yes | -2.704 | |
SCS-CCSD/CBS | yes | -3.272 | |
SCS-MI-CCSD/CBS | yes | -3.366 |