Theoretical investigation of cis-nitric oxide dimer with hybrid density functional theory methods

Hybrid density functional theory (DFT) has been applied to a model geometry and derived bonding energy of cis-nitric oxide dimer. The obtained results were compared with ab initio RHF and MP2, SVWN and BLYP DFT and experimental data. The basis sets used ranged from small (3-21G*) to large (6–311 + + G(3df)). The suitability of DFT hybrid methods for modeling this system is discussed.