17 Uracil ... Uracil (BP) (1.10)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 1.1) 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 4.330202842 -1.095415907 0.000500232 H 4.777446625 -0.188842707 0.000887048 C 5.186250612 -2.210033697 -0.000999645 O 6.395702635 -2.058329282 -0.001748844 C 4.472032182 -3.472207235 -0.001504039 H 5.038616731 -4.387237985 -0.002642674 C 3.121863206 -3.476025107 -0.000543943 H 2.544899969 -4.388989873 -0.000862620 N 2.383871796 -2.325144268 0.000906469 H 1.357535536 -2.346587067 0.001583538 C 2.956642734 -1.080479227 0.001457116 O 2.306321850 -0.039260922 0.002693509 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -16.17 |