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25 Pyridine ... Pyridine (pi-pi) (1.25)

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 1.25)

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   -0.619655082  -1.588776694   4.594225943
C   -1.552133175  -0.628147239   4.668077101
H   -2.554922422  -0.959102038   4.910269967
C   -1.290130137   0.722921185   4.458697720
H   -2.088687894   1.447426620   4.536968813
C    0.009297196   1.112162468   4.148429311
H    0.251281754   2.151160950   3.972558056
C    0.988856504   0.129264313   4.065067847
H    2.011157743   0.376010058   3.816630867
C    0.626376784  -1.195873445   4.298260841
H    1.370237549  -1.981428079   4.241812244

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Energies:

method counterpoise corrected remark value
CCSD(T)/CBS yes -2.36