Big Chemical Encyclopedia

Chemical substances, components, reactions, process design ...

Articles Figures Tables About

Vertical electron affinity , B3LYP

Table 21-2. Relative electronic energies and free energies (AE and AG) calculated with respect to the aHX(AT) or aHX(AT)-SPT anion together with the adiabatic electron affinities (AEAG) and electron vertical detachment energies (VDE) for the anionic HX(AT) complexes predicted at the B3LYP/6-31+G" level. AE and AG in kcal/mol AEAG and VDE in eV... Table 21-2. Relative electronic energies and free energies (AE and AG) calculated with respect to the aHX(AT) or aHX(AT)-SPT anion together with the adiabatic electron affinities (AEAG) and electron vertical detachment energies (VDE) for the anionic HX(AT) complexes predicted at the B3LYP/6-31+G" level. AE and AG in kcal/mol AEAG and VDE in eV...
TABLE 3.9 The Hartree-Fock, B3LYP, SVWN, and BP86/6-31G Chemical Hardness Computations for the [CHjO]" Molecule by Using Orbital Energies and Vertical Total Energies for Ionization Potential and Electron Affinity Calculation, Respectively IRHT=intemaUy resolved hardness tensor, H/L=HOMO/LUMO (Putz et al., 2004)... [Pg.319]

See other pages where Vertical electron affinity , B3LYP is mentioned: [Pg.73]    [Pg.441]    [Pg.443]    [Pg.589]    [Pg.13]    [Pg.495]    [Pg.593]    [Pg.188]    [Pg.423]    [Pg.62]    [Pg.322]    [Pg.577]   


SEARCH



B3LYP

Electron affinity

Electronic affinity

Electrons electron affinity

Vertical affinity

Vertical electron affinity

© 2024 chempedia.info