Home Features All Datasets Advanced search How to cite FAQ Contact

42 Uracil ... Cyclopentane (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:

27

N    0.195729592  -0.844689252   0.823846417
H    0.450397533  -1.796752940   1.049767944
C   -1.179049195  -0.573684403   0.759483486
O   -1.993646244  -1.456265265   0.966900658
C   -1.476714706   0.811155669   0.437559516
H   -2.506355919   1.115650590   0.363894693
C   -0.468112800   1.682962449   0.234890836
H   -0.638435222   2.721642964  -0.006164102
N    0.845628536   1.305991135   0.326830511
H    1.589692556   1.968879240   0.185959794
C    1.254261474   0.019461869   0.636243974
O    2.422304381  -0.301716391   0.731879480
C    1.062264849  -0.866529896   4.578566778
H    1.516117358  -0.958586135   3.590584224
H    1.606767349  -1.530510163   5.247764450
C    1.116578320   0.599422106   5.011502760
H    2.074868311   1.072321040   4.800778471
H    0.928463034   0.681059648   6.084725892
C   -0.050773263   1.212236583   4.240731559
H    0.223531013   1.301018186   3.187259937
H   -0.335187687   2.203377708   4.592365573
C   -1.167717755   0.174664674   4.411759873
H   -1.893257034   0.198278528   3.600387961
H   -1.711803385   0.379361830   5.334008489
C   -0.444681410  -1.191883157   4.515416760
H   -0.687345956  -1.836039282   3.672057086
H   -0.759787637  -1.719285571   5.414503180

save structure as file..



Energies:

method counterpoise corrected remark value
CCSD(T)/CBS yes -3.92