17 Uracil ... Uracil (BP) (0.95)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 0.95) 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 4.064139997 -1.081551127 0.000498868 H 4.511383780 -0.174977927 0.000885684 C 4.920187767 -2.196168917 -0.001001009 O 6.129639790 -2.044464502 -0.001750208 C 4.205969337 -3.458342455 -0.001505403 H 4.772553886 -4.373373205 -0.002644038 C 2.855800361 -3.462160327 -0.000545307 H 2.278837124 -4.375125093 -0.000863984 N 2.117808951 -2.311279488 0.000905105 H 1.091472691 -2.332722287 0.001582174 C 2.690579889 -1.066614447 0.001455752 O 2.040259005 -0.025396142 0.002692145 save structure as file.. |
method | counterpoise corrected | remark | value |
CCSD(T)/CBS | yes | -16.9 |