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29 Pyridine ... Uracil (pi-pi) (1.50)

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 1.5)

Tags: dispersion


Structure:

23

N    1.210755335   0.028675778   0.329711113
C    0.611934970  -1.158449011   0.153451764
H    1.251477905  -2.029523404   0.219292947
C   -0.751313990  -1.308649559  -0.088834071
H   -1.170415774  -2.296869318  -0.213383204
C   -1.547867670  -0.169940268  -0.156466912
H   -2.611012747  -0.245954694  -0.338755744
C   -0.943622374   1.070636117   0.019823098
H   -1.518814305   1.984500285  -0.011644028
C    0.427718570   1.116108629   0.257348792
H    0.924694513   2.068051734   0.397547985
N   -0.565576273  -0.199424225   4.951961768
H   -1.460465292  -0.631287716   4.767358280
C   -0.565321387   1.198385567   5.044972769
O   -1.605204464   1.826585370   4.930122639
C    0.754173366   1.757466912   5.272535836
H    0.855489732   2.824689082   5.368404017
C    1.824046957   0.938774610   5.344055889
H    2.827925997   1.307439308   5.492482422
N    1.705985816  -0.418518654   5.231501225
H    2.519421810  -1.010706004   5.223333586
C    0.505538879  -1.065751082   5.005119528
O    0.413401632  -2.271169158   4.871540249

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Energies:

method counterpoise corrected remark value
CCSD(T)/CBS yes -1.78