********************************************************************** ************************Supporting Information************************ ********************************************************************** ---------------------------------------------------------------------- OH Diradical ---------------------------------------------------------------------- Geometric parameters : ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z OXYGEN 8.0 0.0000000000 0.0000000000 0.0000000000 HYDROGEN 1.0 0.0000000000 0.0000000000 1.8411127867 Nuclear repulsion energies : 4.3451982181 Hartree-Fock energies :-75.41211359 ---------------------------------------------------------------------- CH Diradical ---------------------------------------------------------------------- Geometric parameters : ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z CARBON 6.0 0.0000000000 0.0000000000 0.0000000000 HYDROGEN 1.0 0.0000000000 0.0000000000 2.1386029003 Nuclear repulsion energies : 2.8055699350 Hartree-Fock energies :-37.90795744 ---------------------------------------------------------------------- BO Diradical ---------------------------------------------------------------------- Geometric parameters : ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z OXYGEN 8.0 0.0000000000 0.0000000000 0.0000000000 BORON 5.0 0.0000000000 0.0000000000 2.2771198152 Nuclear repulsion energies : 17.5660497673 Hartree-Fock energies :-99.06618203 ---------------------------------------------------------------------- SiH Diradical ---------------------------------------------------------------------- Geometric parameters : ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z SILICON 14.0 0.0000000000 0.0000000000 0.0000000000 HYDROGEN 1.0 0.0000000000 0.0000000000 2.8939528338 Nuclear repulsion energies : 4.8376738683 Hartree-Fock energies :-289.16426049 ---------------------------------------------------------------------- CCH Diradical ---------------------------------------------------------------------- Geometric parameters : ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z CARBON 6.0 0.0000000000 0.0000000000 0.0000000000 CARBON 6.0 0.0000000000 0.0000000000 2.2831858356 HYDROGEN 1.0 0.0000000000 0.0000000000 4.2916055126 Nuclear repulsion energies : 20.1529434997 Hartree-Fock energies :-75.64056848 ---------------------------------------------------------------------- CN Diradical ---------------------------------------------------------------------- Geometric parameters : ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z CARBON 6.0 0.0000000000 0.0000000000 0.0000000000 NITROGEN 7.0 0.0000000000 0.0000000000 2.2147588576 Nuclear repulsion energies : 18.9636898192 Hartree-Fock energies :-92.34294159 ---------------------------------------------------------------------- SiN Diradical ---------------------------------------------------------------------- Geometric parameters : ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z NITROGEN 7.0 0.0000000000 0.0000000000 0.0000000000 SILICON 14.0 0.0000000000 0.0000000000 2.9744287047 Nuclear repulsion energies : 32.9475034470 Hartree-Fock energies :-343.35251469 ----------------------------------------------------------------------