Search the Quantum Chemistry Database:
Use the search form above to find a database of a whole bunch of
completed calculations that I've done over the years. Search by molecule name or CAS number. Most of
the calculations included here are geometry optimizations,
since this is often one of the most time-consuming and
unnecessarily duplicated steps in theoretical chemistry
studies. The database is free to use, but if its use leads to
a publication, I would appreciate that you cite it as
"Whitener, K. E., Jr. QC Database.
http://www.keithwhitener.com/qcdatabase.php."
If you would like to add your own calculations to the database, you can email me at qcdatabase@keithwhitener.com. Please include:
If you would like to add your own calculations to the database, you can email me at qcdatabase@keithwhitener.com. Please include:
- Full name of the program used (e.g., Gaussian09, TURBOMOLE 6.1, etc.)
- Name of molecule and CAS number (if available)
- Type of calculation (single point, geometry optimization, etc.), level and type of theory (e.g., DFT: B3LYP/6-311G**), and any other relevant information (added basis sets, solvation, etc.)
- Input File
- Full Output File
- For geometry optimizations: xyz file with coordinates
