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