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Assessment of Gaussian-2 and density functional theories for the computation of ionization potentials and electron affinities

โœ Scribed by Curtiss, Larry A.; Redfern, Paul C.; Raghavachari, Krishnan; Pople, John A.


Book ID
111973958
Publisher
American Institute of Physics
Year
1998
Tongue
English
Weight
438 KB
Volume
109
Category
Article
ISSN
0021-9606

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An extensive computational study of the meal electron affinity was performed using the ลฝ . ab initio and density functional theory DFT methods. HF, MP2, MP3, MP4, QCISD, and ลฝ . QCISD T was used as computational methods, while the hybrid, local, and nonlocal DFT methods with the LYP, P86, PW91, and