The energies of the lowest singlet (S,) and triplet ( T I ) states of 28 molecules have been calculated by the " half-electron'' (MNDO-HE) and spin-unrestricted (UMNDO) versions of MNDO. While most of the calculated values are too negative, because of overestimation of the correlation energy in MNDO
Energies of excited states calculated with MNDO and AM1
โ Scribed by Peter Ertl
- Book ID
- 104952486
- Publisher
- Springer Vienna
- Year
- 1991
- Tongue
- English
- Weight
- 255 KB
- Volume
- 122
- Category
- Article
- ISSN
- 0026-9247
No coin nor oath required. For personal study only.
๐ SIMILAR VOLUMES
Acidities of 32 hydrocarbons have been calculated using MINDOI3, MNDO, and AM1. All three semiempirical procedures have systematic errors and reproduce experimental acidities poorly. A linear correlation, however, does exist between the calculated and experimental results. Correction of the AM1 or M
Higher ionization energies were calculated with PM3, AMl, and MNDO for three series of molecules, representative small molecules, molecules containing heteroatoms, and sterically congested alkenes. Values from PM3, AM1, and MNDO were compared to experimental values. In most instances, the semiempiri