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49 Benzene ... Pyridine (TS) (2.00)

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 2.0)

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   -0.013337020  -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..



Energies:

method counterpoise corrected remark value
CCSD(T)/CBS yes -0.33