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28 Benzene ... Uracil (pi-pi) (2.00)

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 2.0)

Tags: dispersion


Structure:

24

C    0.825769105   1.236524837  -0.040250437
H    1.521013168   2.063125196  -0.082471448
C    1.300159924  -0.062940879   0.127256013
H    2.363657528  -0.242261131   0.207674197
C    0.403523117  -1.128552182   0.198244857
H    0.773753376  -2.137426768   0.324121091
C   -0.967809494  -0.895190489   0.103139941
H   -1.665209000  -1.719983422   0.160427446
C   -1.443508379   0.404483279  -0.062441302
H   -2.507511245   0.585501124  -0.124150163
C   -0.545755493   1.468768748  -0.136247408
H   -0.914221904   2.477422201  -0.267855164
N   -0.159477278   0.347205961   6.265259623
H   -0.532784671   1.248967391   6.002366652
C    1.232669404   0.274219055   6.397272962
O    1.923579723   1.268642747   6.252438897
C    1.711569518  -1.059858654   6.715383164
H    2.768621612  -1.212074593   6.849504300
C    0.831860291  -2.074239830   6.841599689
H    1.137787812  -3.082660439   7.078124050
N   -0.513385596  -1.889207910   6.671507546
H   -1.162133427  -2.651766853   6.770376717
C   -1.087833905  -0.664406882   6.372092930
O   -2.285622317  -0.513583607   6.229980738

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Energies:

method counterpoise corrected remark value
CCSD(T)/CBS yes -0.25