28 Benzene ... Uracil (pi-pi) (1.00)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 1.0) 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 -0.275804152 0.674183275 3.194265248 H -0.649111545 1.575944705 2.931372277 C 1.116342530 0.601196369 3.326278587 O 1.807252849 1.595620061 3.181444522 C 1.595242644 -0.732881340 3.644388789 H 2.652294738 -0.885097279 3.778509925 C 0.715533417 -1.747262516 3.770605314 H 1.021460938 -2.755683125 4.007129675 N -0.629712470 -1.562230596 3.600513171 H -1.278460301 -2.324789539 3.699382342 C -1.204160779 -0.337429568 3.301098555 O -2.401949191 -0.186606293 3.158986363 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -5.71 |