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. 2023 Feb 8;24(4):3447. doi: 10.3390/ijms24043447
hfcc Hyperfine Coupling Constant
DFT Density Functional Theory
B3LYP Becke, Lee–Yang–Parr
TPSSh Tao, Perdew, Staroverov, Scuseria, hybrid
PBE0 Perdew, Burke and Ernzerhof