Thermochemical Database of Halomethanes, Halosilanes, Halophosphines, and Haloamines

Igor Novak
2000 Journal of chemical information and computer sciences  
An accurate thermochemical database for 28 halides of carbon, silicon, nitrogen, and phosphorus is presented. The database provides improved standard enthalpies of formation for several compounds of ecological importance (CH 3 F, CF 2 Cl 2 , CFCl 3 ) together with enthalpies of other compounds which are not known due to experimental difficulties in measuring their enthalpies. We also present a comparison of the latest ab initio methods (CBS-QB3 and G3) which are used for thermochemical
more » ... mochemical predictions. The comparison shows that the G3 method consistently underestimates ∆H°f by 1-2 kJ/mol (relative to CBS-QB3).
doi:10.1021/ci990040q pmid:10761140 fatcat:vnhclmlww5cu3kop5jjqec4pue