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49 Benzene ... Pyridine (TS)

From Dataset: S66: A Well-balanced Database of Benchmark Interaction Energies Relevant to Biomolecular Structure

Dataset 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:

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    0.023117301   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..



Energies:

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