. 2021 Jun 16;60(13):9368–9377. doi: 10.1021/acs.inorgchem.1c00204

Table 3. Theoretical Boltzmann Populations (in %) and ¹³C NMR Shifts (in ppm), Calculated Using the ZORA Approach and the PBE0 Functional, for the Individual Spin States of clust(3^↑↓) and the Averaged Values^a.

	↑↑	↓↑	↑↓	↓↓	clust(3^↑↓)
population	25	25	25	25
C1	+18	+104	+105	+118	+86
C2	–192	–27	–28	–22	–57
C3	+1367	+857	+861	+868	+988

For computational details, see Section 4.

Table 3. Theoretical Boltzmann Populations (in %) and 13C NMR Shifts (in ppm), Calculated Using the ZORA Approach and the PBE0 Functional, for the Individual Spin States of clust(3↑↓) and the Averaged Valuesa.