Assessment of Density Functional Methods for the Calculation of Ionization Potentials of Unsaturated Molecules
The suitability of density functional (DFT) methods for an accurate determination of ionization potentials is the object of a systematic analysis. The studied systems are unsaturated molecules containing 14 and 15 main group elements. The results, which have involved five different functionals, are...
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| Veröffentlicht in: | The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Molecules, spectroscopy, kinetics, environment, & general theory, 1999-05, Vol.103 (18), p.3505-3511 |
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| container_end_page | 3511 |
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| container_issue | 18 |
| container_start_page | 3505 |
| container_title | The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory |
| container_volume | 103 |
| creator | Joantéguy, S Pfister-Guillouzo, G Chermette, H |
| description | The suitability of density functional (DFT) methods for an accurate determination of ionization potentials is the object of a systematic analysis. The studied systems are unsaturated molecules containing 14 and 15 main group elements. The results, which have involved five different functionals, are compared to experimental results and to values estimated from calculations performed at the Møller−Plesset level up to second order. |
| doi_str_mv | 10.1021/jp984494m |
| format | Article |
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| ispartof | The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 1999-05, Vol.103 (18), p.3505-3511 |
| issn | 1089-5639 1520-5215 |
| language | eng |
| recordid | cdi_hal_primary_oai_HAL_hal_00006868v1 |
| source | ACS Publications |
| subjects | Catalysis Chemical Sciences |
| title | Assessment of Density Functional Methods for the Calculation of Ionization Potentials of Unsaturated Molecules |
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