28 Benzene ... Uracil (pi-pi) (0.90)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 0.9) 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 -0.287522703 0.707122355 2.884899047 H -0.660830096 1.608883785 2.622006076 C 1.104623979 0.634135449 3.016912386 O 1.795534298 1.628559141 2.872078321 C 1.583524093 -0.699942260 3.335022588 H 2.640576187 -0.852158199 3.469143724 C 0.703814866 -1.714323436 3.461239113 H 1.009742387 -2.722744045 3.697763474 N -0.641431021 -1.529291516 3.291146970 H -1.290178852 -2.291850459 3.390016141 C -1.215879330 -0.304490488 2.991732354 O -2.413667742 -0.153667213 2.849620162 save structure as file.. |
method | counterpoise corrected | remark | value |
CCSD(T)/CBS | yes | -3.53 |