17 Uracil ... Uracil (BP) (1.00)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 1.0) 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 4.152727849 -1.086167522 0.000499322 H 4.599971632 -0.179594322 0.000886138 C 5.008775619 -2.200785312 -0.001000555 O 6.218227642 -2.049080897 -0.001749754 C 4.294557189 -3.462958850 -0.001504949 H 4.861141738 -4.377989600 -0.002643584 C 2.944388213 -3.466776722 -0.000544853 H 2.367424976 -4.379741488 -0.000863530 N 2.206396803 -2.315895883 0.000905559 H 1.180060543 -2.337338682 0.001582628 C 2.779167741 -1.071230842 0.001456206 O 2.128846857 -0.030012537 0.002692599 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -17.18 |