17 Uracil ... Uracil (BP) (1.05)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 1.05) Tags: h-bond Structure:
24
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 4.241515323 -1.090794319 0.000499777 H 4.688759106 -0.184221119 0.000886593 C 5.097563093 -2.205412109 -0.001000100 O 6.307015116 -2.053707694 -0.001749299 C 4.383344663 -3.467585647 -0.001504494 H 4.949929212 -4.382616397 -0.002643129 C 3.033175687 -3.471403519 -0.000544398 H 2.456212450 -4.384368285 -0.000863075 N 2.295184277 -2.320522680 0.000906014 H 1.268848017 -2.341965479 0.001583083 C 2.867955215 -1.075857639 0.001456661 O 2.217634331 -0.034639334 0.002693054 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -16.86 |