Table 2. d-Based electronic configuration in HS state and the energy difference between the e_g and t_2g orbitals in kJ mol⁻¹ with both TPSSh and B3LYP* functionals for all 26 complexes.

C. no.	Complexes	(ΔE = Eeg − Et2g) kJ mol−1		Electronic configuration
		TPSSh	B3LYP*
1	[Cr(1,3-Si-indenyl)2]	75.7	183.8	(dz2)1(dxz)1(dyz)1(dx2−y2)1(dxy)0
2	[Cr(4,7-Me-indenyl)2]	218.1	168.7	(dz2)1(dxz)1(dyz)1(dx2−y2)1(dxy)0
3	[Mn(naphth-sal-1,5,8,12)]	279.2	192.4	(dyz)1(dxz)1(dxy)1(dx2−y2)1(dz2)0
4	[Mn(5azo-sal2-323)]	204.9	157.3	(dxz)1(dxy)1(dyz)1(dx2−y2)1(dz2)0
5	[Mn(Me3SiCp)2]	56.7	66.3	(dz2)1(dxz)1(dyz)1(dx2−y2)1(dxy)1
6	[Mn(1,3-(tBu)2Cp)2]	100.9	72.8	(dz2)1(dxz)1(dyz)1(dx2−y2)1(dxy)1
7	[Fe(bztpen)(OEtg)](PF6)2	356.2	299.5	(dxy)1(dyz)1(dxz)1(dx2−y2)1(dz2)1
8	[Fe(bztpen)(OButn)](PF6)2	341.9	294.1	(dxz)1(dxy)1(dyz)1(dx2−y2)1(dz2)1
9	[Fe(bztpen)(OProp)](PF6)2	337.5	221.5	(dxy)1(dyz)1(dxz)1(dx2−y2)1(dz2)1
10	[Fe(2amp)3]Cl2	84	73.8	(dxz)2(dyz)1(dxy)1(dx2−y2)1(dz2)1
11	[Fe(tacn)2](OTf)2	109.7	86.6	(dxz)2(dyz)1(dxy)1(dz2)1(dx2−y2)1
12	[Fe(LOMe-Nap)2(NCS)2]	63.7	83.7	(dxy)2(dxz)1(dyz)1(dx2−y2)1(dz2)1
13	[Fe (Lnpdtz)2(NCS)2]	63.4	84.2	(dxy)2(dxz)1(dyz)1(dx2−y2)1(dz2)1
14	[Fe (Lnpdtz)2(NCSe)2]	70.2	86.3	(dxy)2(dxz)1(dyz)1(dx2−y2)1(dz2)1
15	[Fe(bpte)(bim)](ClO4)2	101.7	86.6	(dxy)2(dyz)1(dxz)1(dz2)1(dx2−y2)1
16	[Fe(H-ptp−)2]0	79.9	78.5	(dxy)2(dyz)1(dxz)1(dx2−y2)1(dz2)1
17	[Fe(CH2OH-ptp−)2]0	78.8	78.8	(dxy)2(dyz)1(dxz)1(dx2−y2)1(dz2)1
18	[Fe(COOCH3-ptp−)2]0	90.5	90.5	(dxy)2(dyz)1(dxz)1(dx2−y2)1(dz2)1
19	[Fe(LOMe-Nap)2(NCBH3)2]	90.5	88.9	(dxy)2(dyz)1(dxz)1(dx2−y2)1(dz2)1
20	[Fe(LNap)2(NCBH3)2]	81.4	80.6	(dxy)2(dyz)1(dxz)1(dx2−y2)1(dz2)1
21	[Fe(bpte)(NCBH3)2]	96.7	44.2	(dxy)2(dyz)1(dxz)1(dx2−y2)1(dz2)1
22	[Fe(H2L1)2] (BF4)2·x(solv.)	55.9	52.3	(dxz)2(dyz)1(dxy)1(dx2−y2)1(dz2)1
23	[Co(L)2] (ClO4)2	188.5	121.9	(dyz)2(dxz)2(dxy)1(dx2−y2)1(dz2)1
24	[Co(L)(N(CN)2)2]	81.1	95.7	(dyz)2(dxy)2(dxz)1(dx2−y2)1(dz2)1
25	[Co(Brphtpy)2](OTf)2·DMF·2H2O	126.9	89.4	(dxz)2(dyz)2(dxy)1(dx2−y2)1(dz2)1
26	[Co(tppz)2](tcm)2	132.3	106.6	(dyz)2(dxz)2(dxy)1(dx2−y2)1(dz2)1