High Level ab Initio Study of Thermal 1,3-Sigmatropic Shift in CH2CHCH2X with X = BH2, NH2, and CH3

2002 ◽  
Vol 106 (23) ◽  
pp. 5709-5715 ◽  
Author(s):  
Jun Yong Choi ◽  
Chang Kon Kim ◽  
Chan Kyung Kim ◽  
Ikchoon Lee
Keyword(s):  
Ab Initio ◽  
Ab Initio Study ◽  
Sigmatropic Shift ◽  
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

Characterization of intermediates on the 1O2 + R2S potential energy surface. A high-level ab initio study

1998 ◽  
Vol 422 (1-3) ◽  
pp. 123-132 ◽  
Author(s):  
Christine Shangguan ◽  
Michael A. McAllister
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Ab Initio ◽  
Energy Surface ◽  
Ab Initio Study ◽  
High Level

Thermodynamic properties of possible isomers of disilyne: A high-level ab initio study

2008 ◽  
Vol 454 (4-6) ◽  
pp. 190-195 ◽  
Author(s):  
Grygoriy Dolgonos
Keyword(s):  
Thermodynamic Properties ◽  
Ab Initio ◽  
Ab Initio Study ◽  
High Level

Valence isomerization of 2-phospha-4-silabicyclo[1.1.0]butane:a high-level ab initio study

2007 ◽  
pp. 531-536
Author(s):  
J. Chris Slootweg ◽  
Andreas W. Ehlers ◽  
Koop Lammertsma
Keyword(s):  
Ab Initio ◽  
Ab Initio Study ◽  
Valence Isomerization ◽  
High Level

New insight on the mechanism of 2-oxabicyclobutane fragmentation. A high-level ab initio study

Tetrahedron ◽  
2001 ◽  
Vol 57 (8) ◽  
pp. 1509-1513 ◽  
Author(s):  
Sergiy Okovytyy ◽  
Leonid Gorb ◽  
Jerzy Leszczynski
Keyword(s):  
Ab Initio ◽  
Ab Initio Study ◽  
High Level

High level ab initio study on the ground state potential energy hypersurface of the HCO+–COH+ system

1994 ◽  
Vol 101 (10) ◽  
pp. 8945-8954 ◽  
Author(s):  
Yukio Yamaguchi ◽  
Claude A. Richards ◽  
Henry F. Schaefer
Keyword(s):  
Potential Energy ◽  
Ab Initio ◽  
Ground State ◽  
Ab Initio Study ◽  
State Potential ◽  
High Level ◽  
Energy Hypersurface ◽  
Potential Energy Hypersurface
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