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Table
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Welcome |
M |
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What's
New! |
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Introduction |
L |
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QTRANS.f for x,y,z ---> a,b,c.
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Author Index |
C |
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A thru F
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U |
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G thru L |
L
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M thru Q |
E
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R thru Z |
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Calibration |
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Aluminum |
Al |
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Arsenic |
As |
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Boron |
B |
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Bromine |
Br |
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Chlorine |
Cl |
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Deuterium |
D |
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Gallium |
Ga |
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Germanium |
Ge |
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Iodine |
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Lithium |
Li |
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Nitrogen |
N |
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Oxygen |
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Potassium |
K |
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Sodium |
Na |
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Sulfur |
S |
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NQCC Tensors in Related Molecules (PDF)
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Amides
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Amines
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H3M- and (CH3)3M- Halides
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Dihalomethanes
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Fluorinated Haloethanes
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Fluorinated Halomethanes
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Fluorinated and Methylated Acetonitriles
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Haloalkanes
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Haloalkenes
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Hydrocarbon Nitriles
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Imines
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Methylated Halomethanes
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Mono, Di, Tri-Chloroethanes
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Mono, Di, Tri-Halomethanes |
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Perfluorohaloalkanes
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Boron |
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Chlorofluoroboranes |
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Chlorine |
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Chlorobenzenes |
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Chlorofluoroethanes |
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Chloropyridines |
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Deuterium |
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Acetylenes |
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Methyls |
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Nitrogen |
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Pyridines |
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Calculation of Approximate |
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Equilibrium Structures |
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MP2/aug-cc-pVTZ(G03) |
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MP2/6-311+G(3df,3pd) |
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MP2/Lille |
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Calculation of Nuclear
Quadrupole Coupling Constants on Approximate Equilibrium Structures |
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I.
Methanes: PDF |
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II. Acetonitriles: PDF |
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III. Acetylenes:
PDF |
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IV. Ethanes: PDF |
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V. Propanes: PDF |
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VI. Ethylenes: PDF |
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VII. Chloropropenes: PDF
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Calculations for all the above
were
made with the Gaussian package of programs. |
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See
here the results of calculations made using the GAMESS and Dalton
computational chemistry packages. |
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My
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TOC.html |
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Last
modified 19 Nov 2008 |