28 Benzene ... Uracil (pi-pi) (1.10)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 1.1) 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 -0.264108097 0.641307428 3.503037557 H -0.637415490 1.543068858 3.240144586 C 1.128038585 0.568320522 3.635050896 O 1.818948904 1.562744214 3.490216831 C 1.606938699 -0.765757187 3.953161098 H 2.663990793 -0.917973126 4.087282234 C 0.727229472 -1.780138363 4.079377623 H 1.033156993 -2.788558972 4.315901984 N -0.618016415 -1.595106443 3.909285480 H -1.266764246 -2.357665386 4.008154651 C -1.192464724 -0.370305415 3.609870864 O -2.390253136 -0.219482140 3.467758672 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -5.08 |