✦ LIBER ✦

Comparison of semiempirical MO methods applied to large molecules

✍ Scribed by P. Scano; C. Thomson

Publisher: John Wiley and Sons
Year: 1991
Tongue: English
Weight: 201 KB
Volume: 12
Category: Article
ISSN: 0192-8651
DOI: 10.1002/jcc.540120205

No coin nor oath required. For personal study only.

✦ Synopsis

The heats of formation for 19 molecules have been calculated with PM3 and AM1 semiempirical methods. The values obtained have been compared with experimental heats of formation. With PM3 and AM1 the average differences between calculated and experimental heats of formation are 8.45 and 12.34 kcal mol-' respectively. There are significant differences when large molecules are considered: this suggests that the parameterization should be done including larger molecules.

📜 SIMILAR VOLUMES

Comparison of semiempirical MO methods f

Comparison of semiempirical MO methods for open-shell systems

✍ Derek Higgins; Colin Thomson; Walter Thiel 📂 Article 📅 1988 🏛 John Wiley and Sons 🌐 English ⚖ 391 KB

The use of AM1, MNDO, and MNDOC semiempirical MO methods for calculation of heats of formation and ionization potentials of a series of 38 radicals are described. AM1 and MNDO calculations are reported using both half-electron (HE) and Unrestricted Hartree Fock (UHF) wavefunctions. Results show the

Comparisons of the theoretical calculati

Comparisons of the theoretical calculation of nitrogen clusters by semiempirical MO method

✍ Cheng Chen; Kuang-Chung Sun 📂 Article 📅 1996 🏛 John Wiley and Sons 🌐 English ⚖ 628 KB

Various nitrogen clusters, N,, are selected for the present theoretical study. The number of nitrogen atoms chosen in this work varies from x = 8 to x = 32. PM3, which is known as one of the best semiempirical methods, is selected for the self-consistent molecular orbital calculations. The geometric

Charge transfer in biologically importan

Charge transfer in biologically important molecules: comparison of high-level ab initio and semiempirical methods

✍ Arjan van der Vaart; Kenneth M. Merz; Jr. 📂 Article 📅 2000 🏛 John Wiley and Sons 🌐 English ⚖ 551 KB

Recent observations in both experimental and theoretical chemistry indicate the importance of charge transfer on the energetics and charge distribution of biomolecular systems. Here we present a detailed analysis of hydrogen-bonded complexes to assess the quality of Hartree-Fock (HF) and semiempiric

COMPARISON STUDY OF SUBSPACE IDENTIFICAT

COMPARISON STUDY OF SUBSPACE IDENTIFICATION METHODS APPLIED TO FLEXIBLE STRUCTURES

✍ M. Abdelghani; M. Verhaegen; P. Van Overschee; B. De Moor 📂 Article 📅 1998 🏛 Elsevier Science 🌐 English ⚖ 265 KB

A group contribution method applied to e

A group contribution method applied to electronic correlation energies of molecules

✍ J.B. Moffat 📂 Article 📅 1973 🏛 Elsevier Science 🌐 English ⚖ 590 KB

Evolutionary Method of Delivery as Appli

Evolutionary Method of Delivery as Applied to a Large Re-engineering Effort

✍ MOHAN, SHANTHA 📂 Article 📅 1996 🏛 John Wiley and Sons 🌐 English ⚖ 761 KB

Since its introduction in 1982, Consilium's flagship software product has gone through several major and minor revisions. The product, Workstream, is a manufacturing execution system used mostly in the fast-moving semiconductor and pharmaceutical industries to reduce cycle times, reduce costs and im