Table of Contents


 










Welcome M





What's New! O





Introduction L





Software E





Author Index C






A thru F
U






G thru L L







M thru Q E







R thru Z S



 










Calibration







Aluminum Al






Arsenic As






Boron B






Bromine Br






Chlorine Cl






Deuterium D






Gallium Ga






Germanium Ge






Iodine I






Lithium Li






Nitrogen N






Oxygen O






Potassium K






Sodium Na






Sulfur S


 










NQCC Tensors in Related Molecules (PDF)








Amides








Amines








H3M- and (CH3)3M- Halides








Dihalomethanes








Fluorinated Haloethanes








Fluorinated Halomethanes








Fluorinated and Methylated Acetonitriles








Haloalkanes








Haloalkenes








Hydrocarbon Nitriles








Imines








Methylated Halomethanes








Mono, Di, Tri-Chloroethanes








Mono, Di, Tri-Halomethanes







Perfluorohaloalkanes
















Boron







Chlorofluoroboranes






Chlorine







Chlorobenzenes







Chlorofluoroethanes







Chloropyridines






Deuterium







Acetylenes







Methyls






Nitrogen







Pyridines



 










Calculation of Approximate






Equilibrium Structures







MP2/aug-cc-pVTZ(G03)





MP2/6-311+G(3df,3pd)






  MP2/Lille





 






Calculation of Nuclear Quadrupole Coupling Constants on Approximate Equilibrium Structures







        I.  Methanes: PDF





      II. Acetonitriles: PDF





     III. Acetylenes:  PDF





     IV. Ethanes:  PDF







       V. Propanes:  PDF







     VI. Ethylenes: PDF







   VII. Chloropropenes: PDF








 






Calculations for all the above were made with the Gaussian package of programs.






 







See here the results of calculations made using the GAMESS and Dalton computational chemistry packages.















 







My Publications



 







 







 







 












TOC.html





Last modified 19 Nov 2008