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Sicklist Database

Published

Author(s)

Russell D. Johnson III

Abstract

This is a database of problems that arise from using a particular ab initio computational method with a particular molecule. It is intended to serve as a guide to prevent people from wasting resources struggling with known problems and to offer solutions to work around molecules with computational problems.The types of problems in the Sicklist database include wrong geometries, unreasonable vibrational frequencies, and bad energetics. We are not interested in code dependent problems. Species can be added to the database by anyone over the web. Comments on species present in the database can be added using the full listing page.The database is accessible at: http://srdata.nist.gov/sicklist/sicklist.html
Citation
CCCBDB Computational Chemistry Comparison and Benchmark Database Sicklist

Keywords

ab initio, computational chemistry, computational problems, database, thermochemistry

Citation

Johnson, R. (1999), Sicklist Database, CCCBDB Computational Chemistry Comparison and Benchmark Database Sicklist, [online], http://cccbdb.nist.gov/ (Accessed January 22, 2022)
Created October 1, 1999, Updated February 19, 2017