28 Benzene ... Uracil (pi-pi) (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: 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 -0.281657184 0.690635265 3.039746980 H -0.654964577 1.592396695 2.776854009 C 1.110489498 0.617648359 3.171760319 O 1.801399817 1.612072051 3.026926254 C 1.589389612 -0.716429350 3.489870521 H 2.646441706 -0.868645289 3.623991657 C 0.709680385 -1.730810526 3.616087046 H 1.015607906 -2.739231135 3.852611407 N -0.635565502 -1.545778606 3.445994903 H -1.284313333 -2.308337549 3.544864074 C -1.210013811 -0.320977578 3.146580287 O -2.407802223 -0.170154303 3.004468095 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -5.22 |