Accurate thermochemistry for larger molecules : gaussian-2 theory with bond separation energies.
Abstract
Gaussian-2 (G2) theory is combined with isodesmic bond separation reaction energies to yield accurate thermochemistry for larger molecules. For a test set of 40 molecules composed of H, C, O, and N, our method yields enthalpies of formation, {Delta}H{sub f}{sup 0}(298 K), with a mean absolute deviation from experiment of only 0.5 kcal/mol. This is an improvement of a factor of three over the deviation of 1.5 kcal/mol seen in standard G2 theory.
- Authors:
- Publication Date:
- Research Org.:
- Argonne National Lab. (ANL), Argonne, IL (United States)
- OSTI Identifier:
- 937957
- Report Number(s):
- ANL/CMT/JA-24700
Journal ID: ISSN 0021-9606; JCPSA6; TRN: US200905%%614
- DOE Contract Number:
- DE-AC02-06CH11357
- Resource Type:
- Journal Article
- Journal Name:
- J. Chem. Phys.
- Additional Journal Information:
- Journal Volume: 106; Journal Issue: 16 ; Apr. 22, 1997; Journal ID: ISSN 0021-9606
- Country of Publication:
- United States
- Language:
- ENGLISH
- Subject:
- 37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; GAUSSIAN PROCESSES; MOLECULES; HYDROCARBONS; FORMATION HEAT
Citation Formats
Raghavachari, K, Stefanov, B B, Curtiss, L A, and Lucent Tech. Accurate thermochemistry for larger molecules : gaussian-2 theory with bond separation energies.. United States: N. p., 1997.
Web. doi:10.1063/1.473659.
Raghavachari, K, Stefanov, B B, Curtiss, L A, & Lucent Tech. Accurate thermochemistry for larger molecules : gaussian-2 theory with bond separation energies.. United States. https://doi.org/10.1063/1.473659
Raghavachari, K, Stefanov, B B, Curtiss, L A, and Lucent Tech. 1997.
"Accurate thermochemistry for larger molecules : gaussian-2 theory with bond separation energies.". United States. https://doi.org/10.1063/1.473659.
@article{osti_937957,
title = {Accurate thermochemistry for larger molecules : gaussian-2 theory with bond separation energies.},
author = {Raghavachari, K and Stefanov, B B and Curtiss, L A and Lucent Tech.},
abstractNote = {Gaussian-2 (G2) theory is combined with isodesmic bond separation reaction energies to yield accurate thermochemistry for larger molecules. For a test set of 40 molecules composed of H, C, O, and N, our method yields enthalpies of formation, {Delta}H{sub f}{sup 0}(298 K), with a mean absolute deviation from experiment of only 0.5 kcal/mol. This is an improvement of a factor of three over the deviation of 1.5 kcal/mol seen in standard G2 theory.},
doi = {10.1063/1.473659},
url = {https://www.osti.gov/biblio/937957},
journal = {J. Chem. Phys.},
issn = {0021-9606},
number = 16 ; Apr. 22, 1997,
volume = 106,
place = {United States},
year = {Tue Apr 22 00:00:00 EDT 1997},
month = {Tue Apr 22 00:00:00 EDT 1997}
}
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