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28 Benzene ... Uracil (pi-pi) (0.90)

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 0.9)

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   -0.287522703   0.707122355   2.884899047
H   -0.660830096   1.608883785   2.622006076
C    1.104623979   0.634135449   3.016912386
O    1.795534298   1.628559141   2.872078321
C    1.583524093  -0.699942260   3.335022588
H    2.640576187  -0.852158199   3.469143724
C    0.703814866  -1.714323436   3.461239113
H    1.009742387  -2.722744045   3.697763474
N   -0.641431021  -1.529291516   3.291146970
H   -1.290178852  -2.291850459   3.390016141
C   -1.215879330  -0.304490488   2.991732354
O   -2.413667742  -0.153667213   2.849620162

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Energies:

method counterpoise corrected remark value
CCSD(T)/CBS yes -3.53