Modified enthalpies of formation for hydrocarbons from DFT and ab initio thermal energies
โ 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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๐ SIMILAR VOLUMES
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.
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
## Abstract Bond correlation energies ฯต(XY) have been derived by partitioning secondโorder RayleighโSchrรถdingerโMรธllerโPlesset (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
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