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25 Pyridine ... Pyridine (pi-pi) (1.05)

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 1.05)

Tags: dispersion


Structure:

22

N    1.572481449   0.254549158  -0.256481315
C    0.969359901  -0.903160318   0.044526135
H    1.613638914  -1.772181205   0.102345198
C   -0.398158115  -1.028819113   0.280960430
H   -0.818424770  -1.991737105   0.533563638
C   -1.195805250   0.106557792   0.195397324
H   -2.260689643   0.049538649   0.373442796
C   -0.587128291   1.317412387  -0.120105440
H   -1.161812234   2.229500027  -0.200462573
C    0.788547332   1.339705671  -0.332240527
H    1.288432016   2.268794361  -0.578526896
N   -0.542647973  -1.523434437   3.922045729
C   -1.475126066  -0.562804982   3.995896887
H   -2.477915313  -0.893759781   4.238089753
C   -1.213123028   0.788263442   3.786517506
H   -2.011680785   1.512768877   3.864788599
C    0.086304305   1.177504725   3.476249097
H    0.328288863   2.216503207   3.300377842
C    1.065863613   0.194606570   3.392887633
H    2.088164852   0.441352315   3.144450653
C    0.703383893  -1.130531188   3.626080627
H    1.447244658  -1.916085822   3.569632030

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Energies:

method counterpoise corrected remark value
CCSD(T)/CBS yes -3.86