28 Benzene ... Uracil (pi-pi) (2.00)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 2.0) 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 -0.159477278 0.347205961 6.265259623 H -0.532784671 1.248967391 6.002366652 C 1.232669404 0.274219055 6.397272962 O 1.923579723 1.268642747 6.252438897 C 1.711569518 -1.059858654 6.715383164 H 2.768621612 -1.212074593 6.849504300 C 0.831860291 -2.074239830 6.841599689 H 1.137787812 -3.082660439 7.078124050 N -0.513385596 -1.889207910 6.671507546 H -1.162133427 -2.651766853 6.770376717 C -1.087833905 -0.664406882 6.372092930 O -2.285622317 -0.513583607 6.229980738 save structure as file.. |
method | counterpoise corrected | remark | value |
CCSD(T)/CBS | yes | -0.25 |