Increase in Strain Energy during Conversion of [4.4.4.5]Fenestrane to [4.4.4.4]Fenestrane: a Method for Estimating the Heats of Formation of Hydrocarbons and Their Derivatives from Ab Initio Energies

2020 ◽  
Vol 85 (7) ◽  
pp. 4981-4987 ◽  
Author(s):  
Kenneth B. Wiberg ◽  
Paul R. Rablen
Keyword(s):  
Ab Initio ◽  
Strain Energy ◽  
Heats Of Formation

Heats of Formation of Alkali Metal and Alkaline Earth Metal Oxides and Hydroxides:  Surprisingly Demanding Targets for High-Level ab Initio Procedures

2003 ◽  
Vol 107 (29) ◽  
pp. 5617-5630 ◽  
Author(s):  
Michael B. Sullivan ◽  
Mark A. Iron ◽  
Paul C. Redfern ◽  
Jan M. L. Martin ◽  
Larry A. Curtiss ◽  
...  
Keyword(s):  
Alkali Metal ◽  
Metal Oxides ◽  
Ab Initio ◽  
Alkaline Earth ◽  
Earth Metal ◽  
Heats Of Formation ◽  
Alkaline Earth Metal ◽  
Alkaline Earth Metal Oxides ◽  
High Level

Heats of Formation of 1,3,5,7-Cyclooctatetraene and Bicyclo[4.2.0]octa-2,4,7-triene. A High-Level ab Initio Study

1998 ◽  
Vol 102 (26) ◽  
pp. 4949-4951 ◽  
Author(s):  
O. Castaño ◽  
R. Notario ◽  
R. Gomperts ◽  
J.-L. M. Abboud ◽  
R. Palmeiro ◽  
...  
Keyword(s):  
Ab Initio ◽  
Heats Of Formation ◽  
Ab Initio Study ◽  
High Level

Heats of formation of cyano derivatives from ab initio and DFT calculations

2010 ◽  
Vol 955 (1-3) ◽  
pp. 42-46 ◽  
Author(s):  
Yubo Li ◽  
Wenfeng Zhou ◽  
Jiaheng Zhang ◽  
Runhua Lu ◽  
Haixiang Gao ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Ab Initio ◽  
Heats Of Formation ◽  
Ab Initio And Dft

Ab initio investigation of the heats of formation of several trifluoromethyl compounds

1993 ◽  
Vol 97 (49) ◽  
pp. 12783-12788 ◽  
Author(s):  
William F. Schneider ◽  
Timothy J. Wallington
Keyword(s):  
Ab Initio ◽  
Heats Of Formation
Sign in / Sign up

Export Citation Format

Share Document