Data for: The role of the exact Hartree-Fock exchange in the investigation of defects in crystalline systems.
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资源简介：
Input/Output files for CRYSTAL code of VH1 defects in diamond. File names describe spin states: (d) - doublet, (q) - quadruplet; and XC functional. For PBE functional number states the % of Fock exact exchange.
创建时间：
2024-06-06
