Home Features All Datasets Advanced search How to cite FAQ Contact

28 Benzene ... Uracil (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:

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   -0.246609890   0.592122605   3.964984948
H   -0.619917283   1.493884035   3.702091977
C    1.145536792   0.519135699   4.096998287
O    1.836447111   1.513559391   3.952164222
C    1.624436906  -0.814942010   4.415108489
H    2.681489000  -0.967157949   4.549229625
C    0.744727679  -1.829323186   4.541325014
H    1.050655200  -2.837743795   4.777849375
N   -0.600518208  -1.644291266   4.371232871
H   -1.249266039  -2.406850209   4.470102042
C   -1.174966517  -0.419490238   4.071818255
O   -2.372754929  -0.268666963   3.929706063

save structure as file..



Energies:

method counterpoise corrected remark value
CCSD(T)/CBS yes -3.29