✦ LIBER ✦

Comparison of calculated hydrocarbon strain energies using ab initio and composite methods

✍ Scribed by J.E Walker; P.A Adamson; S.R Davis

Book ID: 114143703
Publisher: Elsevier Science
Year: 1999
Tongue: English
Weight: 79 KB
Volume: 487
Category: Article
ISSN: 0166-1280
DOI: 10.1016/s0166-1280(99)00149-9

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

A Comparison of the ab Initio Calculated

A Comparison of the ab Initio Calculated and Experimental Conformational Energies of Alkylcyclohexanes

✍ Kasner, Marc L.; Freeman, Fillmore; Tsegai, Zufan M.; Hehre, Warren J. 📂 Article 📅 2000 🏛 American Chemical Society 🌐 English ⚖ 214 KB

Near ab-initio methods for the calculati

Near ab-initio methods for the calculations of large molecules: Comparison of pseudopotential and ab-initio results

✍ Roman Osman; Harel Weinstein 📂 Article 📅 1977 🏛 Elsevier Science 🌐 English ⚖ 571 KB

Results from pseudopotential calculations on S-hydroxyindole, tryptamine, 5-hydroxytryptamine, 6-hydroxytryptamine and the imidazolium cation are compared to full ab-initio calculations. The localization of all molecular orbitals is found to be identical with the two methods. Orbital energies from t

Structures and energies of D-galactose a

Structures and energies of D-galactose and galabiose conformers as calculated by ab initio and semiempirical methods

✍ Majda Rahal-Sekkal; Nezha Sekkal; Dirk C. Kleb; Paul Bleckmann 📂 Article 📅 2003 🏛 John Wiley and Sons 🌐 English ⚖ 312 KB

## Abstract Optimized geometries and total energies of some conformers of α‐ and β‐D‐galactose have been calculated using the RHF/6‐31G\* __ab initio__ method. Vibrational frequencies were computed at the 6‐31G\* level for the conformers that favor internal hydrogen bonding, in order to evaluate th

Conformations and strain energies of cyc

Conformations and strain energies of cyclic bisallenes based on ab initio molecular orbital calculations

✍ Toshio Shimizu; Nobumasa Kamigata; Shigeru Ikuta 📂 Article 📅 1996 🏛 Elsevier Science 🌐 English ⚖ 658 KB

Critical test of PM3-calculated proton t

Critical test of PM3-calculated proton transfer activation energies: a comparison with ab initio and AM1 calculations

✍ Simone Morpurgo; Mario Bossa; Giorgio O. Morpurgo 📂 Article 📅 1998 🏛 Elsevier Science 🌐 English ⚖ 761 KB

Assessment of Experimental Bond Dissocia

Assessment of Experimental Bond Dissociation Energies Using Composite ab Initio Methods and Evaluation of the Performances of Density Functional Methods in the Calculation of Bond Dissociation Energies

✍ Feng, Y.; Liu, L.; Wang, J.-T.; Huang, H.; Guo, Q.-X. 📂 Article 📅 2003 🏛 American Chemical Society 🌐 English ⚖ 113 KB