Skip to main content
U.S. flag

An official website of the United States government

Official websites use .gov
A .gov website belongs to an official government organization in the United States.

Secure .gov websites use HTTPS
A lock ( ) or https:// means you’ve safely connected to the .gov website. Share sensitive information only on official, secure websites.

Extracting Thermochemical Information From Ab Initio Data

Published

Author(s)

Karl K. Irikura

Abstract

These are two lectures delivered at the NATO ASI on Energetics of Stable Molecules and Reactive Intermediates, Castelo Branco, Portugal, July 1998. They have been lightly edited and converted to HTML for electronic publication. Text for review is at the following URL:http://www-i.nist.gov/cstl/div838/group_06/irikura/nato_asi_1/index.htm
Citation
Extracting Thermochemical Information From Ab Initio Data

Keywords

computational chemistry, homodesmic, isodesmic, isogyric, quantum chemistry, thermochemistry

Citation

Irikura, K. (1999), Extracting Thermochemical Information From Ab Initio Data, Extracting Thermochemical Information From Ab Initio Data (Accessed March 4, 2024)
Created November 1, 1999, Updated February 17, 2017