Electron Affinities of Substitutedp-Benzoquinones from Hybrid Hartree−Fock/Density-Functional Calculations

1996 ◽  
Vol 100 (24) ◽  
pp. 10083-10087 ◽  
Author(s):  
Scott E. Boesch ◽  
Anthony K. Grafton ◽  
Ralph A. Wheeler
Keyword(s):  
Density Functional Calculations ◽  
Density Functional ◽  
Electron Affinities ◽  
Hartree Fock

The Electron Affinities of the Alkyldithio Radicals and their Anions

2012 ◽  
Vol 512-515 ◽  
pp. 2059-2063 ◽  
Author(s):  
Hui Yi Pei ◽  
Ai Fang Gao
Keyword(s):  
Electron Affinity ◽  
Density Functional ◽  
Basis Set ◽  
Electron Affinities ◽  
Hartree Fock ◽  
Functional Methods ◽  
Different Types ◽  
Vertical Detachment Energy ◽  
Vertical Electron Affinity ◽  
P Type

The electron affinities of the CnH2n+1SS/CnH2n+1SS- (n=1-5) species have been determined using four different density functional or hybrid Hartree-Fock density functional methods. The basis set used in this work is of double- plus polarization quality with additional diffuse s- and p-type functions, denoted DZP++. Three different types of the neutral-anion energy separations reported in this work are the adiabatic electron affinity (EAad), the vertical electron affinity (EAvert), and the vertical detachment energy (VDE). The most reliable adiabatic electron affinities, obtained at the DZP++ BP86 level of theory, are 1.794 eV (for CH3SS), 1.777 eV (for C2H5SS), 1.778 eV (a) and 1.809 eV (b) for the two isomers of C3H7SS, 1.782 eV (a), 1.825 eV (b) and 1.778 eV (c) for the three isomers of C4H9SS, and 1.784 eV (a), 1.875 eV (b), 1.805 eV (c) and 1.835 eV (d) for the three isomers of C5H11SS, respectively.

scholarly journals Electron affinities of the first- and second-row atoms: Benchmarkab initioand density-functional calculations

1999 ◽  
Vol 60 (2) ◽  
pp. 1034-1045 ◽  
Author(s):  
Glênisson de Oliveira ◽  
Jan M. L. Martin ◽  
Frank de Proft ◽  
Paul Geerlings
Keyword(s):  
Density Functional Calculations ◽  
Density Functional ◽  
Electron Affinities

scholarly journals Antiferromagnetic superexchange via3dstates of titanium in EuTiO3as seen from hybrid Hartree-Fock density functional calculations

2011 ◽  
Vol 83 (21) ◽  
Author(s):  
Hirofumi Akamatsu ◽  
Yu Kumagai ◽  
Fumiyasu Oba ◽  
Koji Fujita ◽  
Hideo Murakami ◽  
...  
Keyword(s):  
Density Functional Calculations ◽  
Density Functional ◽  
Hartree Fock

scholarly journals Benchmarking semiempirical, Hartree–Fock, DFT, and MP2 methods against the ionization energies and electron affinities of short- through long-chain [n]acenes and [n]phenacenes

2016 ◽  
Vol 94 (3) ◽  
pp. 251-258 ◽  
Author(s):  
Sierra Rayne ◽  
Kaya Forest
Keyword(s):  
Density Functional ◽  
Theoretical Data ◽  
Theory Model ◽  
Basis Set ◽  
Electron Affinities ◽  
Ionization Energies ◽  
Hartree Fock ◽  
Wide Range ◽  
High Level ◽  
Long Chain

Vertical and adiabatic ionization energies (IEs) and electron affinities (EAs) were calculated for the n = 1–10 [n]acenes using a wide range of semiempirical, Hartree–Fock, density functional, and second-order Moller–Plesset perturbation theory model chemistries. None of the model chemistries examined was able to accurately predict the IEs or EAs for both short- through long-chain [n]acenes, as well as for extrapolations to the polymeric limit, when compared to available experimental and benchmark theoretical data. Except for 6-31G(d), the choice of the basis set does not affect B3LYP results significantly. Analogous calculations using a suite of eight modern and (or) popular density functionals for the n = 1–10 [n]phenacenes revealed similar problems in estimating the IEs and EAs of these compounds, with the sole exception of the M062X functional for adiabatic IEs and potentially the APFD, B3LYP, and MN12SX functionals for adiabatic EAs. The poor IE/EA prediction performance for the parent [n]acenes and [n]phenacenes may extend to their substituted derivatives and heteroatom-substituted analogs. Consequently, caution should be exercised in the application of non-high-level calculations for estimating the IE/EA of these important classes of materials.

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