Home Features All Datasets Advanced search How to cite FAQ Contact

28 Benzene ... Uracil (pi-pi) (1.05)

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 1.05)

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   -0.269951039   0.657731056   3.348785671
H   -0.643258432   1.559492486   3.085892700
C    1.122195643   0.584744150   3.480799010
O    1.813105962   1.579167842   3.335964945
C    1.601095757  -0.749333559   3.798909212
H    2.658147851  -0.901549498   3.933030348
C    0.721386530  -1.763714735   3.925125737
H    1.027314051  -2.772135344   4.161650098
N   -0.623859357  -1.578682815   3.755033594
H   -1.272607188  -2.341241758   3.853902765
C   -1.198307666  -0.353881787   3.455618978
O   -2.396096078  -0.203058512   3.313506786

save structure as file..



Energies:

method counterpoise corrected remark value
CCSD(T)/CBS yes -5.55