28 Benzene ... Uracil (pi-pi) (1.25)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 1.25) Tags: dispersion Structure:
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C 0.825769105 1.236524837 -0.040250437 H 1.521013168 2.063125196 -0.082471448 C 1.300159924 -0.062940879 0.127256013 H 2.363657528 -0.242261131 0.207674197 C 0.403523117 -1.128552182 0.198244857 H 0.773753376 -2.137426768 0.324121091 C -0.967809494 -0.895190489 0.103139941 H -1.665209000 -1.719983422 0.160427446 C -1.443508379 0.404483279 -0.062441302 H -2.507511245 0.585501124 -0.124150163 C -0.545755493 1.468768748 -0.136247408 H -0.914221904 2.477422201 -0.267855164 N -0.246609890 0.592122605 3.964984948 H -0.619917283 1.493884035 3.702091977 C 1.145536792 0.519135699 4.096998287 O 1.836447111 1.513559391 3.952164222 C 1.624436906 -0.814942010 4.415108489 H 2.681489000 -0.967157949 4.549229625 C 0.744727679 -1.829323186 4.541325014 H 1.050655200 -2.837743795 4.777849375 N -0.600518208 -1.644291266 4.371232871 H -1.249266039 -2.406850209 4.470102042 C -1.174966517 -0.419490238 4.071818255 O -2.372754929 -0.268666963 3.929706063 save structure as file.. |
method | counterpoise corrected | remark | value |
CCSD(T)/CBS | yes | -3.29 |