Benchmark Data Set of Crystalline Organic Semiconductors
Andriy Zhugayevych,
Wenbo Sun,
Tammo van der Heide
et al.
Abstract:This work reports
a Benchmark Data set of Crystalline Organic Semiconductors
to test calculations of the structural and electronic properties of
these materials in the solid state. The data set contains 67 crystals
consisting of mostly rigid molecules with a single dominant conformer,
covering the majority of known structural types. The experimental
crystal structure is available for the entire data set, whereas zero-temperature
unit cell volume can be reliably estimated for a subset of 28 crystals.
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