Takashima, Chinami; Seino, Junji; Nakai, Hiromi published an article in 2021. The article was titled 《Database-assisted local unitary transformation method for two-electron integrals in two-component relativistic calculations》, and you may find the article in Chemical Physics Letters.Safety of fac-Tris(2-phenylpyridine)iridium The information in the text is summarized as follows:
This letter presents an efficient algorithm for local unitary transformation based on the spin-free infinite-order two-component relativistic method for the two-electron interaction, which is assisted by one-center relativistic two-electron integral (TEI) database. The database stores a set of TEIs, one for each element-basis set combination. The algorithm is numerically assessed for hydrogen halide chains, (HX)n (X = Cl and At), Aun, Ir(ppy)3, Pt3(C7H7)2(HCN)3, and PtCl2(NH3)2. The computational cost (time and memory size) at the Hartree-Fock level is lower than that of the conventional method, especially for small and medium-sized mols.fac-Tris(2-phenylpyridine)iridium(cas: 94928-86-6Safety of fac-Tris(2-phenylpyridine)iridium) was used in this study.
fac-Tris(2-phenylpyridine)iridium(cas: 94928-86-6) belongs to pyridine. Pyridines form stable salts with strong acids. Pyridine itself is often used to neutralize acid formed in a reaction and as a basic solvent. Safety of fac-Tris(2-phenylpyridine)iridium