Ab-initio calculations and semiempirical corrections to obtain enthalpies of formation of hydrocarbons through isodesmic reactions

1995 ◽  
Vol 99 (16) ◽  
pp. 5894-5898 ◽  
Author(s):  
Massimo Selmi ◽  
Jacopo Tomasi
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Enthalpies Of Formation ◽  
Isodesmic Reactions

Generalized Prediction of Enthalpies of Formation Using DLPNO-CCSD(T) Ab Initio Calculations for Molecules Containing the Elements H, C, N, O, F, S, Cl, Br

2019 ◽  
Vol 40 (6) ◽  
pp. 768-793 ◽  
Author(s):  
Detlev Conrad Mielczarek ◽  
Chourouk Nait Saidi ◽  
Patrice Paricaud ◽  
Laurent Catoire
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Enthalpies Of Formation

Halon thermochemistry: Ab initio calculations of the enthalpies of formation of fluoroethanes

1998 ◽  
Vol 422 (1-3) ◽  
pp. 89-98 ◽  
Author(s):  
R.J. Berry ◽  
C.J. Ehlers ◽  
D.R. Burgess ◽  
M.R. Zachariah ◽  
M.R. Nyden ◽  
...  
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Enthalpies Of Formation
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