𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Polycarbonitrile: A semiempirical, ab initio and density functional study of molecular stability

✍ Scribed by Jordan Del Nero; Bernardo Laks; Rogério Custodio


Book ID
117540996
Publisher
Elsevier Science
Year
1997
Tongue
English
Weight
227 KB
Volume
85
Category
Article
ISSN
0379-6779

No coin nor oath required. For personal study only.


📜 SIMILAR VOLUMES


Semiempirical PM5 molecular orbital stud
✍ Juha Linnanto; Jouko Korppi-Tommola 📂 Article 📅 2003 🏛 John Wiley and Sons 🌐 English ⚖ 152 KB 👁 1 views

The semiempirical PM5 method has been used to calculate fully optimized structures of magnesium-bacteriochlorin, magnesium-chlorin, magnesium-porphin, mesochlorophyll a, chlorophylls a, b, c(1), c(2), c(3), and d, and bacteriochlorophylls a, b, c, d, e, f, g, and h with all homologous structures. Ha

Comparative study between ab initio and
✍ Ibon Alkorta; Hugo O. Villar; Gustavo A. Arteca 📂 Article 📅 1993 🏛 John Wiley and Sons 🌐 English ⚖ 883 KB

## Abstract The electrostatic potentials of 21 molecules containing different functional groups has been computed at the __ab initio__ RHF/6‐31G\* level on a series of solvent accessible surfaces and compared with MNDO, AM1, and PM3‐derived pontentials. We analyzed in detail the distribution of ele