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

Table 11. 33S Principal HFC Values (MHz) from DLPNO-CCSD, Compared to Experiment.

sulfur Axx Ayy Azz Aiso
DLPNO-CCSD –11.5 –13.8 85.5 20.1
1D-EDNMR27 –15.4 ± 0.6 –17.0 ± 0.6 89.0 ± 0.6 18.8 ± 0.6
2D-EDNMR27 –15.4 ± 1 –27.0 ± 1 67.5 ± 2.5 8.3 ± 1.5