Supplementary Material (ESI) for PCCP
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List of 16 lowest lying triplet and singlet excited states for low-spin [Fe(btpa)]+2 cation calculated by means of TD DFT with use of B3LYP functional

 Excitation energies and oscillator strengths:
 
 Excited State   1:   Triplet-B      1.2450 eV  995.83 nm  f=0.0000
     101 ->130        -0.10353
     112 ->130        -0.21087
     114 ->120         0.11220
     114 ->128         0.18751
     114 ->130        -0.92302
     116 ->129         0.10315
 
 Excited State   2:   Triplet-A      1.2999 eV  953.79 nm  f=0.0000
      98 ->129        -0.13743
     114 ->129         0.17657
     115 ->118         0.15806
     115 ->121         0.10079
     115 ->129         0.84391
     116 ->130        -0.33606
 
 Excited State   3:   Triplet-B      1.3910 eV  891.32 nm  f=0.0000
     114 ->130         0.10557
     115 ->128         0.10269
     115 ->130        -0.50384
     116 ->118         0.13361
     116 ->129         0.74089
 
 Excited State   4:   Triplet-A      1.6808 eV  737.64 nm  f=0.0000
     112 ->129         0.19370
     114 ->118         0.15781
     114 ->129         0.80571
     115 ->129        -0.15828
     116 ->117         0.12399
 
 Excited State   5:   Triplet-B      1.8318 eV  676.83 nm  f=0.0000
      98 ->130        -0.10068
     115 ->117        -0.12625
     115 ->128        -0.13821
     115 ->130         0.66977
     116 ->118         0.11038
     116 ->129         0.45390
 
 Excited State   6:   Triplet-A      1.8572 eV  667.59 nm  f=0.0000
     115 ->129        -0.28399
     116 ->117         0.25097
     116 ->119         0.10305
     116 ->120         0.10261
     116 ->128         0.14859
     116 ->130        -0.71724
 
 Excited State   7:   Triplet-A      2.1311 eV  581.79 nm  f=0.0000
     114 ->129        -0.10479
     116 ->117         0.67085
     116 ->119         0.25518
     116 ->130         0.26237
 
 Excited State   8:   Triplet-B      2.2272 eV  556.68 nm  f=0.0000
     109 ->117         0.22214
     109 ->119        -0.10928
     115 ->117         0.64819
     115 ->119         0.17971
     115 ->130         0.14739
     116 ->118        -0.11682
     116 ->121         0.10138
 
 Excited State   9:   Singlet-B      2.3214 eV  534.09 nm  f=0.0011
     112 ->130        -0.12554
     114 ->117         0.26065
     114 ->128         0.12343
     114 ->130        -0.58439
     115 ->117         0.12333
     115 ->130        -0.10703
     116 ->129         0.15423
 
 Excited State  10:   Singlet-A      2.3491 eV  527.80 nm  f=0.0013
     114 ->129         0.10023
     115 ->118         0.17174
     115 ->129         0.59209
     116 ->117         0.10619
     116 ->130        -0.29965
 
 Excited State  11:   Singlet-B      2.4023 eV  516.10 nm  f=0.0017
     114 ->130         0.21063
     115 ->117         0.15571
     115 ->130        -0.32925
     116 ->118         0.13873
     116 ->129         0.53036
 
 Excited State  12:   Singlet-B      2.5421 eV  487.73 nm  f=0.0031
     114 ->130         0.11048
     115 ->117         0.64381
     115 ->119         0.10073
     116 ->129        -0.18873
 
 Excited State  13:   Singlet-B      2.5692 eV  482.58 nm  f=0.0003
     114 ->117         0.60531
     114 ->119         0.12977
     114 ->130         0.23690
     115 ->117        -0.12816
     115 ->130        -0.13356
 
 Excited State  14:   Singlet-A      2.6998 eV  459.24 nm  f=0.0303
     114 ->129         0.18420
     115 ->118         0.16293
     115 ->129        -0.14954
     116 ->117         0.61826
 
 Excited State  15:   Singlet-A      3.2198 eV  385.06 nm  f=0.0063
     114 ->118         0.33214
     114 ->129         0.35304
     115 ->118         0.18788
     116 ->117        -0.21834
     116 ->119         0.32835
 
 Excited State  16:   Singlet-A      3.2615 eV  380.14 nm  f=0.0000
     114 ->118         0.33743
     115 ->118        -0.22690
     115 ->129        -0.16618
     116 ->120         0.24059
     116 ->130        -0.41633