Home Features All Datasets Advanced search How to cite FAQ Contact

58 Pyridine ... Pyridine (CH-N) (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:

22

N   -0.941211241   0.790041357   0.011718907
C   -0.922755241  -0.552378143   0.035378753
H    0.057240512  -1.015588001   0.051354911
C   -2.076519070  -1.333018128   0.039290353
H   -1.996528949  -2.410585726   0.058877202
C   -3.316312937  -0.703339547   0.017599046
H   -4.231574887  -1.279084289   0.019793768
C   -3.348895280   0.687018806  -0.007085956
H   -4.285444142   1.226104547  -0.024658994
C   -2.143103821   1.382633563  -0.008890049
H   -2.138099744   2.465652585  -0.027782973
N    2.342341708  -0.955098072   0.042774293
C    3.544120524  -1.548274308   0.044854133
H    3.538896672  -2.631236761   0.066743299
C    4.750056761  -0.853315750   0.020852753
H    5.686495087  -1.392850928   0.023946761
C    4.717739153   0.536988707  -0.006893957
H    5.633114090   1.112239758  -0.026075467
C    3.478058822   1.167274838  -0.009371063
H    3.398286091   2.244833416  -0.030459627
C    2.324145251   0.387265217   0.015822605
H    1.344234851   0.850927799   0.014159760

save structure as file..



Energies:

method counterpoise corrected remark value
CCSD(T)/CBS yes -3.82