High-Level ab Initio Predictions for the Ionization Energy, Electron Affinity, and Heats of Formation of Cyclopentadienyl Radical, Cation, and Anion, C5H5/C5H5+/C5H5–

2014 ◽  
Vol 118 (13) ◽  
pp. 2498-2507 ◽  
Author(s):  
Po-Kam Lo ◽  
Kai-Chung Lau
Keyword(s):  
Ab Initio ◽  
Radical Cation ◽  
Electron Affinity ◽  
Ionization Energy ◽  
Energy Electron ◽  
Heats Of Formation ◽  
High Level ◽  
Cyclopentadienyl Radical

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

Calculation of Ionization Energy, Electron Affinity, and Hydride Affinity Trends in Pincer-Ligated d8-Ir(tBu4PXCXP) Complexes: Implications for the Thermodynamics of Oxidative H2 Addition

2014 ◽  
Vol 53 (23) ◽  
pp. 12348-12359 ◽  
Author(s):  
Abdulkader Baroudi ◽  
Ahmad El-Hellani ◽  
Ashfaq A. Bengali ◽  
Alan S. Goldman ◽  
Faraj Hasanayn
Keyword(s):  
Electron Affinity ◽  
Ionization Energy ◽  
Energy Electron ◽  
H2 Addition
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