Benchmarks

1. Perfect octahedral complex

Perfect iron metal complex:

Perfect-octahedron.xyz
Atom                       Cartesian coordinate
Fe         0.200698080     0.706806270     0.000000000
O         1.660698080     0.706806270     0.000000000
O         0.200698080     2.166806270     0.000000000
O         0.200698080     0.706806270     1.460000000
O        -1.259301920     0.706806270     0.000000000
O         0.200698080    -0.753193730     0.000000000
O         0.200698080     0.706806270    -1.460000000
  • \(d_{mean}\) = 1.460000 Angstrom

  • \(\zeta\) = 0.000000 Angstrom

  • \(\Delta\) = 0.00000000

  • \(\Sigma\) = 0.00000000 degree

  • \(\Theta\) = 0.00000000 degree

2. [Fe(1-bpp)2][BF4]2 complex in low-spin state

The XRD structure taken from Malcolm Halcrow’s CCDC library:

[Fe(1-bpp)2][BF4]2-LS-Full.xyz
Atom                       Cartesian coordinate
Fe         4.067400000     7.204000000    13.611700000
N         4.303300000     7.375000000    11.729200000
N         3.832600000     6.971500000    15.492600000
N         5.882200000     6.446100000    13.431200000
N         3.300200000     5.382800000    13.631600000
N         4.805500000     8.931800000    14.271600000
N         2.318400000     8.016500000    13.115200000
  • \(d_{mean}\) = 1.958109 Angstrom

  • \(\zeta\) = 0.203199 Angstrom

  • \(\Delta\) = 0.000348

  • \(\Sigma\) = 86.081494 degree

  • \(\Theta\) = 281.231091 degree

3. [Fe(1-bpp)2][BF4]2 complex in high-spin state

The XRD structure taken from Malcolm Halcrow’s CCDC library:

[Fe(1-bpp)2][BF4]2-HS-Full.xyz
Atom                       Cartesian coordinate
Fe         4.904900000     6.913500000    14.248000000
N         4.982200000     6.876500000    12.110900000
N         4.671400000     6.741200000    16.368500000
N         6.853500000     6.086400000    13.701700000
N         5.683000000     8.779200000    15.108200000
N         4.107600000     4.898400000    14.643100000
N         2.957100000     7.673300000    13.543900000
  • \(d_{mean}\) = 2.178519 Angstrom

  • \(\zeta\) = 0.155914 Angstrom

  • \(\Delta\) = 0.000168

  • \(\Sigma\) = 150.814795 degree

  • \(\Theta\) = 496.648479 degree

4. Very distorted structure

Highly distorted structure:

Fe-very-distorted-octa.xyz
Atom                       Cartesian coordinate
Fe        18.268051000    11.289120000     2.565804000
O        19.074466000     9.706294000     3.743576000
O        19.823874000    10.436314000     1.381569000
N        18.364987000    13.407634000     2.249608000
N        16.149538000    11.306661000     2.913619000
N        18.599941000    12.116308000     4.528988000
N        17.364238000    10.733354000     0.657318000
  • \(d_{mean}\) = 2.149211 Angstrom

  • \(\zeta\) = 0.082408 Angstrom

  • \(\Delta\) = 0.000066

  • \(\Sigma\) = 182.673342 degree

  • \(\Theta\) = 673.278321 degree