SEAMM Thermochemistry Reference Database

Shared atomic reference-energy database for SEAMM (Simulation Environment for Atomistic and Molecular Simulations). Powers physically meaningful energy/enthalpy-of-formation reporting in SEAMM’s electronic-structure and periodic-DFT plug-ins (gaussian_step, psi4_step, vasp_step, orca_step), replacing each plug-in’s own arbitrary total-energy zero with a reference to the elements in their standard states.

This version: experimental 0 K/298 K reference data for 102 elements; computed atomic reference energies for the full Gaussian (5192 composite-method/basis combinations) and Psi4 (4674) grids, up to 36 elements each; VASP (PBE, PBE-D3BJ, r2SCAN, r2SCAN-D3BJ @700 eV, both isolated-atom and standard-state-phase conventions) across up to 94 elements; and ORCA (REVDSD-PBEP86-D4/2021, PWLDA, VWN, VWN3, each across the 16-basis def2 family: SV(P)/SVP/TZVP/TZVP(-f)/QZVPP/SVPD/TZVPD/TZVPPD/QZVPD/QZVPPD and the ma-def2 augmented variants) across up to 85 elements, each value vetted against its expected spin before inclusion. Coverage is expected to keep growing in future versions.