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Calculation of One-Electron Redox Potentials Revisited. Is It Possible to Calculate Accurate Potentials with Density Functional Methods?

โœ Scribed by Roy, Lindsay E.; Jakubikova, Elena; Guthrie, M. Graham; Batista, Enrique R.

Book ID
120079437
Publisher
American Chemical Society
Year
2009
Tongue
English
Weight
376 KB
Volume
113
Category
Article
ISSN
1089-5639

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Accurate molecular electrostatic potenti
Accurate molecular electrostatic potentials based on modified PRDDO/M wave functions: III. Extension of thePESP method for calculation of electrostatic potential-derived atomic charges to compounds containing Li+, Na+, Mg2+, K+, Ca2+, Zn2+, and I
โœ Marynick, Dennis S. ๐Ÿ“‚ Article ๐Ÿ“… 1998 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 220 KB ๐Ÿ‘ 2 views

The PESP Parameterized ElectroStatic P otential method for calculating molecular electrostatic potentials, previously parameterized for H, C, N, O, F, P, S, Cl, and Br, is extended to molecules containing Li q , Na q , Mg 2q , K q , Ca 2q , Zn 2q , and I. For a collection of 166 molecules containing