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|Author(s):||Russell D. Johnson III;|
|Published:||October 01, 1999|
|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|
|Research Areas:||Physical Properties, Standard Reference Data, Thermophysics, Chemical Properties|