V. Stability of vs the free CO2 anion radical in acetonitrile To evaluate the energy gain for CO2 radical anion upon its binding with Au atom we calculated the formation energy for Au- and in acetonitrile and used the following equations: = = 60.99 kcal/mol Figure S3.9. VDD charges for geometry optimized *CO2 ¯ and CO2 ¯ · in acetonitrile. Upon binding Au atom a more uniform charge distribution is obtained. The formation energy of ~70 kcal/mol highlights the greater stability of *CO2 ¯ versus CO2 ¯ ·.
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