File size: 1,295 Bytes
b930925 | 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 | {
"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
} |