Optimization of the geometry of the diphenylamine molecule by semiempirical quantum chemical methods
β Scribed by A. N. Pankratov; S. P. Mushtakova; L. A. Gribov
- Publisher
- SP MAIK Nauka/Interperiodica
- Year
- 1986
- Tongue
- English
- Weight
- 173 KB
- Volume
- 26
- Category
- Article
- ISSN
- 0022-4766
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
AM1 and PM3 semiempirical calculations are reported for the solvent effects on the tautomeric equilibria of 2-pyridonel2-hydroxypyridine and 4-pyridone/4-hydroxypyridine in the gas phase and solution. The solvent effects on the tautomeric equilibria were investigated by self-consistent reaction fiel
The results of a geometry optimization on the 1226 atom Kringle 1 of plasminogen are presented. The energy and gradients were calculated using a linearscaling PM3 semiempirical method with a conjugate gradient density matrix search replacing the diagonalization step. The geometry was optimized with