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58 Pyridine ... Pyridine (CH-N) (1.10)

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 1.1)

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    2.886738406  -0.940640964   0.042042987
C    4.088517222  -1.533817200   0.044122827
H    4.083293370  -2.616779653   0.066011993
C    5.294453459  -0.838858642   0.020121447
H    6.230891785  -1.378393820   0.023215455
C    5.262135851   0.551445815  -0.007625263
H    6.177510788   1.126696866  -0.026806773
C    4.022455520   1.181731946  -0.010102369
H    3.942682789   2.259290524  -0.031190933
C    2.868541949   0.401722325   0.015091299
H    1.888631549   0.865384907   0.013428454

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Energies:

method counterpoise corrected remark value
CCSD(T)/CBS yes -3.45