17 Uracil ... Uracil (BP) (0.90)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 0.9) 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 3.975452157 -1.076929522 0.000498413 H 4.422695940 -0.170356322 0.000885229 C 4.831499927 -2.191547312 -0.001001464 O 6.040951950 -2.039842897 -0.001750663 C 4.117281497 -3.453720850 -0.001505858 H 4.683866046 -4.368751600 -0.002644493 C 2.767112521 -3.457538722 -0.000545762 H 2.190149284 -4.370503488 -0.000864439 N 2.029121111 -2.306657883 0.000904650 H 1.002784851 -2.328100682 0.001581719 C 2.601892049 -1.061992842 0.001455297 O 1.951571165 -0.020774537 0.002691690 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -15.7 |