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Optimization and Application of Lithium Parameters for the Reactive Force Field, ReaxFF

✍ Scribed by Han, Sang Soo; van Duin, Adri C. T.; Goddard, William A.; Lee, Hyuck Mo


Book ID
118255130
Publisher
American Chemical Society
Year
2005
Tongue
English
Weight
277 KB
Volume
109
Category
Article
ISSN
1089-5639

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Optimization and application of lithium
✍ Ernst Anders; Rainer Koch; Peter Freunscht πŸ“‚ Article πŸ“… 1993 πŸ› John Wiley and Sons 🌐 English βš– 889 KB

Lithium parameters have been optimized for Stewart's standard PM3 method. The average deviation of the heats of formation calculated for 18 reference compounds is 6.2 kcal/mol from the experimental or high-level ab initzo data; the average deviation with Li/MNDO is 18.9 kcal/mol. The average error i