28 Benzene ... Uracil (pi-pi) (1.05)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 1.05) Tags: dispersion Structure:
24
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 -0.269951039 0.657731056 3.348785671 H -0.643258432 1.559492486 3.085892700 C 1.122195643 0.584744150 3.480799010 O 1.813105962 1.579167842 3.335964945 C 1.601095757 -0.749333559 3.798909212 H 2.658147851 -0.901549498 3.933030348 C 0.721386530 -1.763714735 3.925125737 H 1.027314051 -2.772135344 4.161650098 N -0.623859357 -1.578682815 3.755033594 H -1.272607188 -2.341241758 3.853902765 C -1.198307666 -0.353881787 3.455618978 O -2.396096078 -0.203058512 3.313506786 save structure as file.. |
method | counterpoise corrected | remark | value |
CCSD(T)/CBS | yes | -5.55 |