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29 Pyridine ... 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:

23

N    1.210755335   0.028675778   0.329711113
C    0.611934970  -1.158449011   0.153451764
H    1.251477905  -2.029523404   0.219292947
C   -0.751313990  -1.308649559  -0.088834071
H   -1.170415774  -2.296869318  -0.213383204
C   -1.547867670  -0.169940268  -0.156466912
H   -2.611012747  -0.245954694  -0.338755744
C   -0.943622374   1.070636117   0.019823098
H   -1.518814305   1.984500285  -0.011644028
C    0.427718570   1.116108629   0.257348792
H    0.924694513   2.068051734   0.397547985
N   -0.746112695  -0.302816882   2.928222040
H   -1.641001714  -0.734680373   2.743618552
C   -0.745857809   1.094992910   3.021233041
O   -1.785740886   1.723192713   2.906382911
C    0.573636944   1.654074255   3.248796108
H    0.674953310   2.721296425   3.344664289
C    1.643510535   0.835381953   3.320316161
H    2.647389575   1.204046651   3.468742694
N    1.525449394  -0.521911311   3.207761497
H    2.338885388  -1.114098661   3.199593858
C    0.325002457  -1.169143739   2.981379800
O    0.232865210  -2.374561815   2.847800521

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Energies:

method counterpoise corrected remark value
CCSD(T)/CBS yes -3.74