Empirically corrected HEAT method for calculating atomization energies
Journal Article
·
· Chemical Physics Letters
OSTI ID:957747
- Los Alamos National Laboratory
We describe how to increase the accuracy ofthe most recent variants ofthe HEAT method for calculating atomization energies of molecules by means ofextremely simple empirical corrections that depend on stoichiometry and the number ofunpaired electrons in the molecule. Our corrections reduce the deviation from experiment for all the HEAT variants. In particular, our corrections reduce the average absolute deviation and the root-mean-square deviation ofthe 456-QP variant to 0.18 and 0.23 kJoule/mol (i.e., 0.04 and 0.05 kcallmol), respectively.
- Research Organization:
- Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)
- Sponsoring Organization:
- USDOE
- DOE Contract Number:
- AC52-06NA25396
- OSTI ID:
- 957747
- Report Number(s):
- LA-UR-08-04432; LA-UR-08-4432; CHPLBC; TRN: US201016%%153
- Journal Information:
- Chemical Physics Letters, Journal Name: Chemical Physics Letters; ISSN 0009-2614
- Country of Publication:
- United States
- Language:
- English
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