Fig. 9. Energy profiles for HAT from cyclooctane by the excited state of [UO2(NO3)2(H2O)2] UNO3 (left) and [UO2Cl2(Ph2phen)(MeCN)] 1-Cl (right) calculated at the DLPNO-CCSD(T)//scalar-ZORA PBE0-D3BJ/TZP level of theory. Spin density of reactant, transition state, and product are shown (spins on different atoms are marked in different colours: Cl – azure, O – red, U – pink, and C – black).
