Abstract
Electron affinities of F, Cl, OH, SH, CN, CH2, and NH2 have been computed with the second order multireference perturbation theory. The effects of basis set and size of the complete active space on accuracy of electron affinity have also been investigated. The results are compared with calculations performed with CASSCF, CASPT2, CCSD, CCSD(T), B3 LYP, X3 LYP, M06, HCTH, TPSS, B97D3,mPW2PLYP, and B2PLYP. The overall performance of the second order multireference perturbation theory is best at the level of basis sets used in this study.
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