Optimized cartesian coordinates of Cu(I) and Ag(I) dimers

Glossary L = 6-(diphenylphosphino)-2,2’-bipyridine dppm = (bis(diphenylphosphino)methane) dppa = (bis(diphenylphosphino)amine) Labelling of the compounds which geometry was optimized at different state (ground state, excited states): 1 = [Cu2(L)2dppm]2+ 2 = [Cu2(L)2dppa]2+ 3 = [Cu2(L)2OTf]+ 4 = [Ag2(L)2OTf]+ Computational method : Geometry optimizations of the ground state (S0) and the first excited states - first singlet excited state S1, second singlet excited state S2, first triplet excited state T1, second singlet excited state T2 - of the compounds 1-4 were performed using the quantum chemical program ORCA 6.1 at Density Functional Theory (DFT) and Time-Dependent DFT within the Tamm-Dancoff approximation (TDA-DFT) levels, respectively.s1-s5 The calculations employed the PBE0 hybrid functional,s6 ZORA-def2-TZVP all-electron basis set,s7 auxiliary basis set SARC/J, explicit relativistic treatment of the core electrons ZORA, and D3BJ dispersion corrections8 for both ground and excited-state optimizations. For the sake of comparison, in addition to the geometry optimization performed at 0 K in vacuum (VAC), the conductor-like polarizable continuum was used to implicitly take into account the solvent, dichloromethane.s9 For those calculations, the indication “DCM” is stipulated. The applied criterium of convergence of energy was 1·10−6 u.a. Harmonic vibrational frequency calculations were computed to ensure that the optimized structures are (local) minima of the potential energy surface. The X-Ray structural arrangements were used as starting geometries for the ground state geometry optimizations. The excited states TDA-DFT geometry optimizations were performed using the optimized ground state geometries as starting geometries. compound-label: 1, 2, 3 and 4 State: S0, S1, S2, T1, T2 (s1) Neese, F. The ORCA Program System. WIREs Comput. Mol. Sci. 2012, 2 (1), 73–78. https://doi.org/10.1002/wcms.81. (s2) Neese, F. Software Update: The ORCA Program System—Version 6.0. WIREs Comput. Mol. Sci. 2025, 15 (2), e70019. https://doi.org/10.1002/wcms.70019. (s3) Casida, M. E. Time-Dependent Density Functional Response Theory for Molecules. In Recent Advances in Computational Chemistry; WORLD SCIENTIFIC, 1995; Vol. 1, pp 155–192. https://doi.org/10.1142/9789812830586_0005. (s4) Tamm, Ig. Relativistic Interaction of Elementary Particles. In Selected Papers; Bolotovskii, B. M., Frenkel, V. Ya., Peierls, R., Eds.; Springer Berlin Heidelberg: Berlin, Heidelberg, 1991; pp 157–174. https://doi.org/10.1007/978-3-642-74626-0_12. (s5) Dancoff, S. M. Non-Adiabatic Meson Theory of Nuclear Forces. Phys. Rev. 1950, 78 (4), 382–385. https://doi.org/10.1103/PhysRev.78.382. (s6) Perdew, J. P.; Ernzerhof, M.; Burke, K. Rationale for Mixing Exact Exchange with Density Functional Approximations. J. Chem. Phys. 1996, 105 (22), 9982–9985. https://doi.org/10.1063/1.472933. (s7) Pantazis, D. A.; Chen, X.-Y.; Landis, C. R.; Neese, F. All-Electron Scalar Relativistic Basis Sets for Third-Row Transition Metal Atoms. J. Chem. Theory Comput. 2008, 4 (6), 908–919. https://doi.org/10.1021/ct800047t. (s8) Grimme, S.; Ehrlich, S.; Goerigk, L. Effect of the Damping Function in Dispersion Corrected Density Functional Theory. J. Comput. Chem. 2011, 32 (7), 1456–1465. https://doi.org/10.1002/jcc.21759. (s9) Barone, V.; Cossi, M. Quantum Calculation of Molecular Energies and Energy Gradients in Solution by a Conductor Solvent Model. J. Phys. Chem. A 1998, 102 (11), 1995–2001. https://doi.org/10.1021/jp9716997. (s10) Momma K.; Izumi, F. VESTA 3 for three-dimensional visualization of crystal, volumetric and morphology data, J. Appl. Crystallogr., 2011, 44, 1272–1276. https://doi.org/10.1107/S0021889811038970 List of the files containing the optimized Cartesian coordinates of each compunds. Their name is built as such: compound-label_state_VAC.xyz when no inclusion of solvent effect, compound-label_state_VAC.xyz 1_S0_DCM.xyz 1_S0_VAC.xyz 1_S1_DCM.xyz 1_S1_VAC.xyz 1_S2_DCM.xyz 1_S2_VAC.xyz 1_T1_DCM.xyz 1_T1_VAC.xyz 1_T2_DCM.xyz 1_T2_VAC.xyz 2_S0_DCM.xyz 2_S0_VAC.xyz 2_S1_DCM.xyz 2_S1_VAC.xyz 2_S2_DCM.xyz 2_S2_VAC.xyz 2_T1_DCM.xyz 2_T1_VAC.xyz 3_S0_DCM.xyz 3_S0_VAC.xyz 3_S1_DCM.xyz 3_S1_VAC.xyz 3_S2_DCM.xyz 3_S2_VAC.xyz 3_T1_DCM.xyz 3_T1_VAC.xyz 3_T2_DCM.xyz 3_T2_VAC.xyz 4_S0_DCM.xyz 4_S0_VAC.xyz 4_S1_DCM.xyz 4_S1_VAC.xyz 4_S2_DCM.xyz 4_S2_VAC.xyz 4_T1_DCM.xyz 4_T1_VAC.xyz 4_T2_DCM.xyz 4_T2_VAC.xyz