Ab-initio SCF calculations on pyrrole and pyrazole
โ Scribed by Harry J. T. Preston; Joyce J. Kaufman
- Book ID
- 104578395
- Publisher
- John Wiley and Sons
- Year
- 2009
- Tongue
- English
- Weight
- 443 KB
- Volume
- 7
- Category
- Article
- ISSN
- 0020-7608
No coin nor oath required. For personal study only.
๐ SIMILAR VOLUMES
## Abstract Results from __ab initio__ selfโconsistent field (SCF) calculations with a 3โ21G and a doubleโzetaโplus polarization (DZP) basis set on four lowโenergy conformations of cyclohexaglycine are reported. In agreement with results from semiempirical and molecular mechanics force field calcul
Three complete sets of the isolated-pentagon-rule fullerene isomers are ลฝ . ลฝ . ลฝ . considered-C 7 species , C 19 species , and C 35 species . The interisomeric 80 86 88 ลฝ . separation energetics is essentially similar at semiempirical AM1, SAM1 and ab initio ลฝ . HFrSTO-3G, HFr3-21G, HFr4-31G level