Page Comparison

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Must have:

Dataset at agreed upon model chemistry (suggest BP86 / def2-TZVP for primary and B3LYP-d3bj)
Support for metal centers of primary interest: Pd, Fe, Zn, Mg, Cu, Li
with organic compound elements: C, H, P, S, O, N, F, Cl, Br
Coverage of ligand chemical space
Coverage of charged molecules {+1, 0, −1}e
(Check that these are all required) QM output with new OpenFF dataset type including properties such as: electronic and dispersion energies, forces, atomic spin density, partial charges, dipole moment, orbital energies, electronic structure of complexes (NBO? coefficients require too much storage), HOMO and LUMO energies

Nice to have:

Dataset with model chemistry overlapping with SPICE () and OpenFF () standards.
Support for metal centers of secondary interest: Rh, Ir, Pt, Ni, Cr, Ag
Better: Make it element agnostic
Coverage of charged molecules {+3, +2, +1, 0, −1, −2, −3}e etc.
Desiderata: High-spin Fe complexes (e.g. up to 5/2)
Desiderd: higher charge states
(Only include nice to haves, not listed above) QM output with new OpenFF dataset type including properties such as: electronic and dispersion energies, forces, atomic spin density, partial charges, dipole moment, orbital energies, electronic structure of complexes (NBO? coefficients require too much storage), HOMO and LUMO energies

Not in scope:

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