17 Uracil ... Uracil (BP) (2.00)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 2.0) 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 5.926570319 -1.178604087 0.000508418 H 6.373814102 -0.272030887 0.000895234 C 6.782618089 -2.293221877 -0.000991459 O 7.992070112 -2.141517462 -0.001740658 C 6.068399659 -3.555395415 -0.001495853 H 6.634984208 -4.470426165 -0.002634488 C 4.718230683 -3.559213287 -0.000535757 H 4.141267446 -4.472178053 -0.000854434 N 3.980239273 -2.408332448 0.000914655 H 2.953903013 -2.429775247 0.001591724 C 4.553010211 -1.163667407 0.001465302 O 3.902689327 -0.122449102 0.002701695 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -3.33 |