Complete basis set, hybrid-DFT study and NBO interpretation of conformational analysis of 2-methoxytetrahydropyran and its thiopyran and selenopyran analogues in relation to the anomeric effect

2012 ◽  
Vol 38 (12) ◽  
pp. 1022-1031 ◽  
Author(s):  
Gholam Abbas Kasaei ◽  
Davood Nori-Shargh ◽  
Hooriye Yahyaei ◽  
Seiedeh Negar Mousavi ◽  
Elham Pourdavoodi
Keyword(s):  
Conformational Analysis ◽  
Basis Set ◽  
Dft Study ◽  
Anomeric Effect ◽  
Complete Basis ◽  
Complete Basis Set ◽  
Nbo Interpretation

Conformational behaviours of 2-substituted cyclohexanones: a complete basis set, hybrid-DFT study and NBO interpretation

2011 ◽  
Vol 37 (14) ◽  
pp. 1207-1220 ◽  
Author(s):  
Fatemeh Azarakhshi ◽  
Davood Nori-Shargh ◽  
Hosein Attar ◽  
Nasrin Masnabadi ◽  
Hooriye Yahyaei ◽  
...  
Keyword(s):  
Basis Set ◽  
Dft Study ◽  
Complete Basis ◽  
Complete Basis Set ◽  
Nbo Interpretation

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.

Evaluation of integrals appearing in the hylleraasCI method by expanding 1/rij in terms of a complete basis set

1994 ◽  
Vol 52 (S28) ◽  
pp. 39-48 ◽  
Author(s):  
J. E. P�rez ◽  
H. H. Cuenya ◽  
F. S. Ortiz ◽  
R. H. Contreras ◽  
H. Grinberg ◽  
...  
Keyword(s):  
Basis Set ◽  
Complete Basis ◽  
Complete Basis Set

From CCSD(T)/aug-cc-pVTZ-J to CCSD(T) complete basis set limit isotropic nuclear magnetic shieldings via affordable DFT/CBS calculations

2011 ◽  
Vol 49 (5) ◽  
pp. 231-236 ◽  
Author(s):  
Teobald Kupka ◽  
Michał Stachów ◽  
Marzena Nieradka ◽  
Jakub Kaminsky ◽  
Tadeusz Pluta ◽  
...  
Keyword(s):  
Basis Set ◽  
Complete Basis ◽  
Complete Basis Set ◽  
Complete Basis Set Limit ◽  
Nuclear Magnetic
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