The free base porphin molecule has been studied with ab initio SCF calculations, using basis sels ranging in size from minimal to triple-c with double polarization (TZZP). For the purpose of analyzing core level XPS binding energies, a double-c basis set is converged to about 0.1 eV. In contrast, mi
β¦ LIBER β¦
Ab initio scf studies on thioformic acid: basis-set effects
β Scribed by Tuija Raaska; Henrik Kunttu; Markku Ra̋sa̋nen
- Book ID
- 113256904
- Publisher
- Elsevier Science
- Year
- 1989
- Tongue
- English
- Weight
- 632 KB
- Volume
- 201
- Category
- Article
- ISSN
- 0166-1280
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
Ab initio SCF studies of basis set effec
β
Abhik Ghosh; Jan AlmlΓΆf; Paul G. Gassman
π
Article
π
1991
π
Elsevier Science
π
English
β 485 KB
Effect of basis sets on ab initio SCF ca
β
S. Nath; A.B. Sannigrahi; P.K. Chattaraj
π
Article
π
1994
π
Elsevier Science
π
English
β 377 KB
The 3-21G(N*) basis set: An economical p
β
Noel V. Riggs; Leo Radom
π
Article
π
1987
π
John Wiley and Sons
π
English
β 433 KB
Effect of dimerization on Raman intensit
β
B. Silvi; M. Allavena
π
Article
π
1985
π
John Wiley and Sons
π
English
β 432 KB
π 1 views
Ab initio studies of 1,3-sigmatropic rea
β
William R. Rodwell; Willem J. Bouma; Leo Radom
π
Article
π
1980
π
John Wiley and Sons
π
English
β 391 KB
## Abstract __Ab initio__ molecularβorbital theory has been used to study the 1,3βsigmatropic hydrogen rearrangements: propene β propene, formic acic β formic acid, and vinyl alcohol β acetaldehyde. Fully optimized structures of stable molecules and transition states have been determined using grad
Effect of basis set and of electronic co
β
J.M. Nedelec; L.L. Hench
π
Article
π
2000
π
Elsevier Science
π
English
β 240 KB