Home Features All Datasets Advanced search How to cite FAQ Contact

49 Benzene ... Pyridine (TS) (0.95)

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 0.95)

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    0.025543802   0.391146066   6.582063920
C    0.180227622   1.329107671   5.637187040
H    0.321998449   2.341633676   5.995088766
C    0.166018355   1.061817906   4.270687602
H    0.296258413   1.862843704   3.556802190
C   -0.018319956  -0.249811779   3.845397171
H   -0.034886409  -0.492930446   2.792049238
C   -0.180168882  -1.234846112   4.814256260
H   -0.326711903  -2.270057080   4.539484746
C   -0.150966409  -0.867513011   6.157345766
H   -0.274562543  -1.615026980   6.931446763

save structure as file..



Energies:

method counterpoise corrected remark value
CCSD(T)/CBS yes -3.04