17 Uracil ... Uracil (BP) (1.50)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 1.5) 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 5.039700783 -1.132388498 0.000503870 H 5.486944566 -0.225815298 0.000890686 C 5.895748553 -2.247006288 -0.000996007 O 7.105200576 -2.095301873 -0.001745206 C 5.181530123 -3.509179826 -0.001500401 H 5.748114672 -4.424210576 -0.002639036 C 3.831361147 -3.512997698 -0.000540305 H 3.254397910 -4.425962464 -0.000858982 N 3.093369737 -2.362116859 0.000910107 H 2.067033477 -2.383559658 0.001587176 C 3.666140675 -1.117451818 0.001460754 O 3.015819791 -0.076233513 0.002697147 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -8.35 |