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Modified enthalpies of formation for hydrocarbons from DFT and ab initio thermal energies

โœ Scribed by Ida Shafagh; Kevin J. Hughes; Mohamed Pourkashanian


Publisher
Elsevier
Year
2011
Tongue
English
Weight
218 KB
Volume
964
Category
Article
ISSN
2210-271X

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๐Ÿ“œ SIMILAR VOLUMES


Group equivalents for converting ab init
โœ Kenneth B. Wiberg ๐Ÿ“‚ Article ๐Ÿ“… 1984 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 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.

Atom equivalents for relating ab initio
โœ Mustafa R. Ibrahim; Paul Von Raguรฉ Schleyer ๐Ÿ“‚ Article ๐Ÿ“… 1985 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 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

Thermochemical data from ab initio calcu
โœ Dieter Cremer ๐Ÿ“‚ Article ๐Ÿ“… 1982 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 986 KB

## Abstract Bond correlation energies ฯต(XY) have been derived by partitioning secondโ€order Rayleighโ€“Schrรถdingerโ€“Mรธllerโ€“Plesset (RSMP) correlation energies. Values of ฯต(XY) depend on the type of bonding between atoms X and Y. They can be considered as comprising correlation energies of bond, lone, a

Formation energy and migration barrier o
โœ H.M. Pinto; J. Coutinho; V.J.B. Torres; S. ร–berg; P.R. Briddon ๐Ÿ“‚ Article ๐Ÿ“… 2006 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 303 KB

Here we present local density functional calculations of the formation and migration energies of a vacancy in large Ge supercells and hydrogen-terminated Ge clusters. Migration barriers for neutral (V 0 ), negatively charged (V ร€ ) and double negatively charged (V ยผ ) vacancies were calculated by us