Multiple Bonds

Quantum chemical computations now provide a viable
alternative to experimental methods for the determination of
accurate structures of polyatomic molecules. All possible
combinations of a set of chemical elements can be computed
systematically at uniform level of theory (here MP2/6-31G**
has been employed throughout). These good quality geometries
will suffice for many purposes, and can be used as starting
points for experimental structural refinements or further ab
initio geometry computations at higher theoretical levels.
This present first subvolume surveys molecules with multiple
bonds comprised of the chemical elements from the three
first periods. The metallic elements are included as well. A
visual representation of each molecule with the bondlengths
and bond angles is presented in parallel to the coordinates,
thelatter are also on a floppy disk included in the
handbook for ease of the user.