✦ LIBER ✦

A scheme of atom equivalents for relating ab initio energies to heats of formation

✍ Scribed by Zhang Yala

Book ID: 113257043
Publisher: Elsevier Science
Year: 1990
Tongue: English
Weight: 370 KB
Volume: 207
Category: Article
ISSN: 0166-1280
DOI: 10.1016/0166-1280(90)85025-i

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Atom equivalents for relating ab initio

Atom equivalents for relating ab initio energies to enthalpies of formation

✍ Mustafa R. Ibrahim; Paul Von Ragué Schleyer 📂 Article 📅 1985 🏛 John Wiley and Sons 🌐 English ⚖ 887 KB

Sets of atom equivalents have been developed which permit the estimation of heats of formation, AH0f2Yg), from ab initio total energies (3-21G and 6-31G\* basis sets). This extends the isodesmic reaction scheme of Pople and the group equivalents of Wiberg. A variety of small inorganic and organic mo

A simplified scheme of atom equivalents

A simplified scheme of atom equivalents to relate ab initio energies to enthalpies of formation

✍ Eduardo A. Castro 📂 Article 📅 1994 🏛 Elsevier Science 🌐 English ⚖ 532 KB

Group equivalents for converting ab init

Group equivalents for converting ab initio energies to enthalpies of formation

✍ Kenneth B. Wiberg 📂 Article 📅 1984 🏛 John Wiley and Sons 🌐 English ⚖ 265 KB

Group equivalents which are useful for converting energies derived from ab initio calculations into enthalpies of formation have been obtained. They allow AHf to be estimated from 6-31G\* energies with an uncertainty on the order of k 2 kcal/mol.

Converting ab initio energies to enthalp

Converting ab initio energies to enthalpies of formation of free radicals. I. New atom equivalents for alkyl radicals

✍ Arijit Bhattacharya 📂 Article 📅 2011 🏛 American Institute of Chemical Engineers 🌐 English ⚖ 139 KB 👁 1 views

Structures and energies of the tricyclo[

Structures and energies of the tricyclo[4.1.0.01,3]heptanes and the tetracyclo[4.2.1.02,905,9]nonanes. Extended group equivalents for converting ab initio energies to heats of formation

✍ Wiberg, Kenneth B. 📂 Article 📅 1985 🏛 American Chemical Society 🌐 English ⚖ 855 KB

Heats of formation of organic molecules

Heats of formation of organic molecules calculated from ab initio theory and a group equivalent scheme: Alkenes

✍ Lawrence R. Schmitz; Yi Ren Chen 📂 Article 📅 1994 🏛 John Wiley and Sons 🌐 English ⚖ 695 KB

## Abstract A bond and group equivalent scheme that allows the calculation of heats of formation of alkenes from __ab initio__ 6‐31G\* energies has been developed. For a group of 26 compounds, the root mean square (rms) error for the calculated heat of formation was 0.78 kcal/mol. Heats of formatio