Welcome to the Molecular Structure Calculations Database.

There are about 1000 calculations in the database, currently. Use this page to find the results that interest you. Fill in the form below with as much information as you like. Leave the information blank if you want to find several possible formulas. Click on the submit button to execute your search. You will receive at most 40 hits.

Formula: C H N O F Cl Br S P
(You can enter a ">" or "<" in front of the number, eg. >2)

Other Elements in the Formula:
Other element 1:     Other element 2:

Charge:     Multiplicity: Singlet Doublet Triplet Quartet Quintet

Compound name contains:
Caution: not all substances in the data base are named, so using names in searches is not exhaustive.

Back to the Molecular Structure Introduction


This work was supported by an Academic Research Infrastructure Grant from the Na tional Science Foundation, no. 9512457, and a grant from the New England Consortium for Undergraduate Science Education, NECUSE.

About the calculation methods

Image Map