Structure, Reaction Enthalpies, Entropies, and Free Energies of Cation−Molecule Complexes. A Theoretical Study by Means of the ab Initio Complete Basis Set CBS-Q Method

1998 ◽  
Vol 102 (4) ◽  
pp. 771-777 ◽  
Author(s):  
Milan Remko ◽  
Klaus Roman Liedl ◽  
Bernd Michael Rode
Keyword(s):  
Ab Initio ◽  
Theoretical Study ◽  
Basis Set ◽  
Q Method ◽  
Free Energies ◽  
Complete Basis ◽  
Complete Basis Set

scholarly journals Density Functional Theory and Complete Basis Set Ab Initio Computational Study of Five-, Six-, Seven- and Eight-hydrogen Coordinated Carbon Cations

1999 ◽  
Vol 23 (8) ◽  
pp. 502-503
Author(s):  
Branko S. Jursic
Keyword(s):  
Density Functional Theory ◽  
Ab Initio ◽  
Density Functional ◽  
Computational Study ◽  
Basis Set ◽  
Functional Theory ◽  
Complete Basis ◽  
Complete Basis Set ◽  
High Level

High level ab initio and density functional theory studies are performed on highly protonated methane species.

scholarly journals Use of the complete basis set limit for computing highly accurate ab initio dipole moments

2020 ◽  
Vol 152 (2) ◽  
pp. 024105 ◽  
Author(s):  
Eamon K. Conway ◽  
Iouli E. Gordon ◽  
Oleg L. Polyansky ◽  
Jonathan Tennyson
Keyword(s):  
Ab Initio ◽  
Dipole Moments ◽  
Basis Set ◽  
Complete Basis ◽  
Complete Basis Set ◽  
Complete Basis Set Limit
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