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A Benchmark Study on the Properties of Unsubstituted and Some Substituted Polypyrroles
(2015-11)
The geometric, thermodynamic, electronic and absorption properties of Pyrrole and some of its derivatives have been carried out using CCSD/6-311++G(d,p)/STO-3G, TD-DFT and DFT/B3LYP/6-31G(d) from monomer to five repeating ...