| { |
| "level_of_theory": "wB97x/6-31G* (dz) + wB97x/def2-TZVPP (tz) DFT; CCSD(T)*/CBS subset (ANI-1ccx)", |
| "units": { |
| "pos": "angstrom", |
| "energy": "eV (referenced; raw Hartree stored)", |
| "forces": "eV/Ang", |
| "charges": "e", |
| "mbis_multipoles": "a.u." |
| }, |
| "entity": "empirical-formula bucket (shared atomic-number vector; may pool isomers)", |
| "n_buckets": 3114, |
| "n_conformers": 4956005, |
| "n_ccsdt_conformers": 489571, |
| "n_ccsdt_buckets": 1910, |
| "atoms_per_bucket": { |
| "min": 2, |
| "max": 63, |
| "mean": 23.4 |
| }, |
| "conformers_per_bucket": { |
| "min": 1, |
| "max": 59141, |
| "mean": 1591.5 |
| }, |
| "elements": { |
| "count": 4, |
| "atomic_numbers": [ |
| 1, |
| 6, |
| 7, |
| 8 |
| ], |
| "symbols": [ |
| "H", |
| "C", |
| "N", |
| "O" |
| ] |
| }, |
| "bounding_box_extent_angstrom": { |
| "side_min": 0.0, |
| "side_max": 15.13325548171997, |
| "diagonal_min": 1.904510781113793, |
| "diagonal_max": 16.694869210183224 |
| }, |
| "energy_wb97x_dz_referenced_eV_sampled": { |
| "min": -13.707544727359, |
| "max": 18.700093213002653, |
| "mean": 0.38637476438130225 |
| }, |
| "force_magnitude_eV_per_Ang_sampled": { |
| "min": 0.001999495996720893, |
| "max": 68.53071494291221, |
| "mean": 2.7900603002285336 |
| }, |
| "sample_size_for_distributions": 8000 |
| } |
