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17 Uracil ... Uracil (BP) (0.95)

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 0.95)

Tags: h-bond


Structure:

24

N   -0.729999134   0.022767626   0.000914648
H    0.298422555   0.074004465   0.001623038
C   -1.296824528  -1.240426820   0.001502336
O   -0.594098857  -2.253517508   0.002633705
C   -2.743622291  -1.262331701   0.000479378
H   -3.249590454  -2.211835169   0.000833106
C   -3.422019974  -0.095909207  -0.000922590
H   -4.500897091  -0.049216027  -0.001745463
N   -2.774836844   1.105408947  -0.001418075
H   -3.283838068   1.973877391  -0.002485743
C   -1.391478664   1.237019779  -0.000525382
O   -0.839843713   2.317035280  -0.001001251
N    4.064139997  -1.081551127   0.000498868
H    4.511383780  -0.174977927   0.000885684
C    4.920187767  -2.196168917  -0.001001009
O    6.129639790  -2.044464502  -0.001750208
C    4.205969337  -3.458342455  -0.001505403
H    4.772553886  -4.373373205  -0.002644038
C    2.855800361  -3.462160327  -0.000545307
H    2.278837124  -4.375125093  -0.000863984
N    2.117808951  -2.311279488   0.000905105
H    1.091472691  -2.332722287   0.001582174
C    2.690579889  -1.066614447   0.001455752
O    2.040259005  -0.025396142   0.002692145

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Energies:

method counterpoise corrected remark value
CCSD(T)/CBS yes -16.9