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22 AcOH ... Uracil (1.10)

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 1.1)

Tags: h-bond


Structure:

20

C   -1.113626115   1.327020095   0.275167055
O   -0.467082641   2.349387782   0.461537462
O   -0.578089388   0.136920485   0.049617473
H    0.413320364   0.203256605   0.055487108
C   -2.611424686   1.286189573   0.277361307
H   -3.006648718   2.276885447   0.465789827
H   -2.964256227   0.915258679  -0.682001232
H   -2.953114211   0.591798210   1.041240412
N    4.367569937   1.092466428   0.182206974
H    4.760775050   0.177076199   0.010487547
C    5.289097844   2.140582046   0.363660084
O    6.486244229   1.922286238   0.310780121
C    4.650031773   3.420044428   0.604267235
H    5.269566537   4.286969306   0.755744509
C    3.302947571   3.500034583   0.633648471
H    2.780107380   4.428481584   0.808946680
N    2.499216820   2.409352596   0.443242440
H    1.475164990   2.479300288   0.467032701
C    2.999149306   1.159129812   0.209070217
O    2.287116860   0.169624925   0.035600037

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Energies:

method counterpoise corrected remark value
CCSD(T)/CBS yes -18.41