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Computational chemistry has become an important complement to experimentalmeasurements. In order to choose among the multitude of the existingapproximations, it is common to use benchmark data sets, and to issuerecommendations based on numbers such as mean absolute errors. We argue, usingas an example band gaps calculated with density functional approximations, thata more careful study of the benchmark data is needed, stressing that the user'srequirements play a role in the choice of an appropriate method. We also appealto those who measure data capable of being used as a reference, to publisherror estimates. We show how the latter can affect the judgment ofapproximations used in computational chemistry.

Acknowledging user requirements for accuracy in computational chemistry benchmarks