Hydrocarbon enthalpies of formation and ab initio calculations
β Scribed by William C. Herndon
- Publisher
- Elsevier Science
- Year
- 1995
- Tongue
- English
- Weight
- 313 KB
- Volume
- 234
- Category
- Article
- ISSN
- 0009-2614
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π 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 There are two values, β26.0 and β27.7 kcalβmol^β1^, that are routinely reported in literature evaluations for the standard enthalpy of formation, Ξ~f~__H__Β°~298~, of formaldehyde (CH~2~ο£ΎO), where error limits are less than the difference in values. In this study, we summarize the report