The RHF/4-21G energies of 28 compounds of the type X-CH-CH-CH-Y with X and Y = CH, F, Cl, OH, NH, CHO, and COOH have been calculated on 2-dimensional grids with constant values of   (X-C1-C2-C3) and  (C1-C2-C3-Y) as described in C.-H. Yu, L. Schäfer, M. Ramek, D. M. Miller, and B. J. Teppen, J. Mol. Struct., 485-486, 373-384 (1999).

The following interface can be used to retrieve the energies of the various compounds at the individual grid points. A structure data base, which contains geometry and energy information of these 28 X-C-C-C-Y and 48 X-C-C-Y compounds, is available on CD (ANSI C-compiler required for installation). To order this CD, contact schafer@protein.uark.edu.

Compound : CH3 F Cl OH NH2 CHO COOH -CH2-CH2-CH2- CH3 F Cl OH NH2 CHO COOH
 : -150 -120 -90 -60 -30 0 30 60 90 120 150 180      : -150 -120 -90 -60 -30 0 30 60 90 120 150 180                

Related links:

• Publication abstract.
• RHF/4-21G energies of For-L-Ala-L-Ala-NH₂.
• Lothar Schäfer.
• Michael Ramek.
• David M. Miller.
• Brian J. Teppen.