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26 Uracil ... Uracil (pi-pi) (1.00)

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 1.0)

Tags: dispersion


Structure:

24

N    1.376901114   0.839747467   0.734624939
H    1.051812405   1.386223848   1.523355628
C    1.308982712   1.457529813  -0.520654996
O    0.920561362   2.611077765  -0.625976731
N    2.011422932  -1.213208303  -0.098071819
H    1.727285511   0.990842685  -2.611995560
C    2.025736871  -0.697171229  -1.364397399
H    2.297516982  -1.391060038  -2.145645314
C    1.714512349   0.591937798  -1.612487223
H    2.129454216  -2.201520905   0.056829125
C    1.645945031  -0.485205977   1.018718301
O    1.561116018  -0.971816376   2.129809048
N   -1.376901114  -0.839747467   0.734624939
H   -1.051812405  -1.386223848   1.523355628
C   -1.308982712  -1.457529813  -0.520654996
O   -0.920561362  -2.611077765  -0.625976731
N   -2.011422932   1.213208303  -0.098071819
H   -1.727285511  -0.990842685  -2.611995560
C   -2.025736871   0.697171229  -1.364397399
H   -2.297516982   1.391060038  -2.145645314
C   -1.714512349  -0.591937798  -1.612487223
H   -2.129454216   2.201520905   0.056829125
C   -1.645945031   0.485205977   1.018718301
O   -1.561116018   0.971816376   2.129809048

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Energies:

method counterpoise corrected remark value
CCSD(T)/CBS yes -9.82