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Data for: The role of the exact Hartree-Fock exchange in the investigation of defects in crystalline systems.
<p>Input/Output files for CRYSTAL code of VH1 defects in diamond.</p> <p>File names describe spin states: (d) - doublet, (q) - quadruplet; and XC functional. For PBE functional number states the % of Fock exact exchange.</p>
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32/100
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