ChemInform Abstract: AB INITIO HEATS OF FORMATION OF MEDIUM-SIZED HYDROCARBONS. THE HEAT OF FORMATION OF DODECAHEDRANE

1984 ◽  
Vol 15 (24) ◽  
Author(s):  
J. M. SCHULMAN ◽  
R. L. DISCH
Keyword(s):  
Ab Initio ◽  
Heat Of Formation ◽  
Heats Of Formation

scholarly journals Energetic and bonding study of hexamethylenetetramine and fourteen related cage molecules: An ab initio G3 (MP2) investigation

2005 ◽  
Vol 70 (4) ◽  
pp. 661-668 ◽  
Author(s):  
H.O. Ho ◽  
W.K. Li
Keyword(s):  
Ab Initio ◽  
Heat Of Formation ◽  
Experimental Results ◽  
The Other ◽  
Heats Of Formation ◽  
Species Ranges ◽  
Mp2 Method ◽  
Cage Molecules ◽  
Molecular Dimensions

The ab initio G3(MP2)method has been applied to hexamethylenetetramine (HMT) and fourteen related cage systems. The agreement between the calculated and experimental molecular dimensions, which are available for five of the 15 cage species, ranges from satisfactory to excellent. In addition, the G3(MP2) heat of formation at 298 K for HMT is in excellent accord with experimental results. Hence, the calculated heats of formation for the other 14 cage systems should be reliable estimates.

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
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