. 2021 May 3;60(10):7399–7412. doi: 10.1021/acs.inorgchem.1c00640

Table 6. Components of the N_δHis HFCs Calculated with DLPNO-CCSD from Model C Compared to the Experiment^a.

N_δHis117	A_xx	A_yy	A_zz	A_iso	N_δHis46	A_xx	A_yy	A_zz	A_iso
DLPNO-CCSD	29.4	22.7	23.4	25.2	DLPNO-CCSD	25.7	19.6	20.2	21.8
ESEEM²¹	27.8 (±0.4)	24.0 (±0.3)	23.6 (±0.3)	25.1 (±0.3)	ESEEM²¹	19.1 (±0.3)	18.0 (±0.4)	17.2 (±0.4)	18.1 (±0.4)
EDNMR²⁷	32.8 (±1.5)	25.0 (±1.5)	24.5 (±1.5)	27.4 (±1.5)	EDNMR²⁷	24.0 (±0.8)	21.0 (±0.8)	17.8 (±0.8)	20.9 (±0.8)

Note that notation was adjusted to align with experiment, as A_xx is the largest component of the HFC.

Table 6. Components of the NδHis HFCs Calculated with DLPNO-CCSD from Model C Compared to the Experimenta.