MIREA – Russian Technological University (RTU MIREA).
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.В приближениях B3LYP/6-31G**, B3LYP/6-311+G** M062X/6-311+G**, MP2/6-311+G**, PCM/B3LYP/6-311+G**, G2MP2 и G2 рассчитаны структурные и термодинамические параметры изомеров моно- и дианионов дикарба-нидо-ундекаборатов
