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49 Benzene ... Pyridine (TS) (1.25)

From Dataset: S66x8: Dissociation curves for the S66 dataset

Dataset 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 1.25)

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    0.013906866   0.203528368   7.505156822
C    0.168590686   1.141489973   6.560279942
H    0.310361513   2.154015978   6.918181668
C    0.154381419   0.874200208   5.193780504
H    0.284621477   1.675226006   4.479895092
C   -0.029956892  -0.437429477   4.768490073
H   -0.046523345  -0.680548144   3.715142140
C   -0.191805818  -1.422463810   5.737349162
H   -0.338348839  -2.457674778   5.462577648
C   -0.162603345  -1.055130709   7.080438668
H   -0.286199479  -1.802644678   7.854539665

save structure as file..



Energies:

method counterpoise corrected remark value
CCSD(T)/CBS yes -2.1