28 Benzene ... Uracil (pi-pi) (1.50)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 1.5) 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 -0.217517224 0.510347504 4.733022560 H -0.590824617 1.412108934 4.470129589 C 1.174629458 0.437360598 4.865035899 O 1.865539777 1.431784290 4.720201834 C 1.653529572 -0.896717111 5.183146101 H 2.710581666 -1.048933050 5.317267237 C 0.773820345 -1.911098287 5.309362626 H 1.079747866 -2.919518896 5.545886987 N -0.571425542 -1.726066367 5.139270483 H -1.220173373 -2.488625310 5.238139654 C -1.145873851 -0.501265339 4.839855867 O -2.343662263 -0.350442064 4.697743675 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -1.36 |