Example Molecules

Click on the button to transfer the coordinates back to ABC. Click on the link to open a new window with the 3D structure file.

The source of the molecular coordinates is listed in the comment line. Most of these coordinate sets are taken from the Molecular Structure Calculations Pages. These calculations are at the density functional pBP/TZVP level, and are so labeled. Some of the larger molecules are taken from the Web, so I can't vouch for the quality of the calculations.


Colby College, T. W. Shattuck, 5/5/04