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Comparison of the simulated 1H ENDOR using the DLPNO-CCSD parameters (red line), consisting of the HA (orange) and HB (gray) subspectra with experiment25 (black full lines) and simulation of the experimental parameters (black dashed lines), for the individual directions of the g tensor. Field of 3328.69 mT (gx, νZeeman = 141.73), 3300.37 mT (gy, νZeeman = 140.52), and 3016.98 mT (gz, νZeeman = 128.46). Microwave frequency: ν = 94.9 GHz.
