17 Uracil ... Uracil (BP) (1.25)From Dataset: S66x8: Dissociation curves for the S66 datasetDataset 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 1.25) Tags: h-bond Structure:
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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 4.596091985 -1.109271635 0.000501596 H 5.043335768 -0.202698435 0.000888412 C 5.452139755 -2.223889425 -0.000998281 O 6.661591778 -2.072185010 -0.001747480 C 4.737921325 -3.486062963 -0.001502675 H 5.304505874 -4.401093713 -0.002641310 C 3.387752349 -3.489880835 -0.000542579 H 2.810789112 -4.402845601 -0.000861256 N 2.649760939 -2.338999996 0.000907833 H 1.623424679 -2.360442795 0.001584902 C 3.222531877 -1.094334955 0.001458480 O 2.572210993 -0.053116650 0.002694873 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -13.15 |