Thermodynamic stability of isomers of mono- and dianions of dicarba-nido-undecaborates

Abstract

The structural and thermodynamic parameters of isomers of mono- and dianions of dicarba-nido-undecaborates were calculated by DFT (B3LYP/6-31G**, B3LYP/6-311+G**, M062X/6-311+G**, PCM/B3LYP/6-311+G**), MP2 (MP2/6-311+G**), G2MP2, G2 approximations.

Keywords

• dicarba-nido-undecaborates
• computational chemistry
• structure
• energy
• thermodynamic parameters