Spaces:
Running
on
Zero
Running
on
Zero
| { | |
| "H2": { | |
| "name": "Hydrogen molecule", | |
| "enabled": 1, | |
| "formula": "H₂", | |
| "smiles": "[HH]", | |
| "basis": "sto-3g", | |
| "multiplicity": 1, | |
| "charge": 0, | |
| "spatial_orbitals": 2, | |
| "electron_count": 2, | |
| "default_scale": 1.0, | |
| "GPU_time": 60, | |
| "iterations": 25, | |
| "scale_range": { | |
| "min": 0.1, | |
| "max": 3.0, | |
| "step": 0.05 | |
| }, | |
| "geometry_template": [ | |
| ["H", [0.0, 0.0, 0.0]], | |
| ["H", [0.74, 0.0, 0.0]] | |
| ], | |
| "description": "Diatomic hydrogen molecule, the simplest neutral molecule. Scale factor affects the overall size of the molecule." | |
| }, | |
| "H2O": { | |
| "name": "Water", | |
| "enabled": 1, | |
| "formula": "H₂O", | |
| "smiles": "O", | |
| "basis": "sto-3g", | |
| "multiplicity": 1, | |
| "charge": 0, | |
| "spatial_orbitals": 7, | |
| "electron_count": 10, | |
| "default_scale": 1.0, | |
| "GPU_time": 60, | |
| "iterations": 25, | |
| "scale_range": { | |
| "min": 0.1, | |
| "max": 3.0, | |
| "step": 0.05 | |
| }, | |
| "geometry_template": [ | |
| ["O", [0.1173, 0.0, 0.0]], | |
| ["H", [-0.4691, 0.7570, 0.0]], | |
| ["H", [-0.4691, -0.7570, 0.0]] | |
| ], | |
| "description": "Triatomic water molecule with bent geometry. Scale factor affects the overall size of the molecule." | |
| }, | |
| "BeH2": { | |
| "name": "Beryllium Hydride", | |
| "enabled": 1, | |
| "formula": "BeH₂", | |
| "smiles": "[BeH2]", | |
| "basis": "sto-3g", | |
| "multiplicity": 1, | |
| "charge": 0, | |
| "spatial_orbitals": 7, | |
| "electron_count": 4, | |
| "default_scale": 1.0, | |
| "GPU_time": 90, | |
| "iterations": 25, | |
| "scale_range": { | |
| "min": 0.5, | |
| "max": 2.0, | |
| "step": 0.05 | |
| }, | |
| "geometry_template": [ | |
| ["Be", [0.0, 0.0, 0.0]], | |
| ["H", [1.33, 0.0, 0.0]], | |
| ["H", [-1.33, 0.0, 0.0]] | |
| ], | |
| "description": "Linear beryllium hydride molecule with two hydrogen atoms symmetrically bonded. Scale factor affects the bond length." | |
| }, | |
| "NH": { | |
| "name": "Nitrogen Monohydride", | |
| "enabled": 1, | |
| "formula": "NH", | |
| "smiles": "[NH]", | |
| "basis": "sto-3g", | |
| "multiplicity": 2, | |
| "charge": 0, | |
| "spatial_orbitals": 6, | |
| "electron_count": 8, | |
| "default_scale": 1.0, | |
| "GPU_time": 90, | |
| "iterations": 25, | |
| "scale_range": { | |
| "min": 0.5, | |
| "max": 2.5, | |
| "step": 0.05 | |
| }, | |
| "geometry_template": [ | |
| ["N", [0.0, 0.0, 0.0]], | |
| ["H", [1.03, 0.0, 0.0]] | |
| ], | |
| "description": "Diatomic nitrogen monohydride molecule, important in radical chemistry. Scale factor affects bond length." | |
| }, | |
| "HF": { | |
| "name": "Hydrogen Fluoride", | |
| "enabled": 1, | |
| "formula": "HF", | |
| "smiles": "[FH]", | |
| "basis": "sto-3g", | |
| "multiplicity": 1, | |
| "charge": 0, | |
| "spatial_orbitals": 5, | |
| "electron_count": 10, | |
| "default_scale": 1.0, | |
| "GPU_time": 90, | |
| "iterations": 25, | |
| "scale_range": { | |
| "min": 0.5, | |
| "max": 2.0, | |
| "step": 0.05 | |
| }, | |
| "geometry_template": [ | |
| ["H", [0.0, 0.0, 0.0]], | |
| ["F", [0.92, 0.0, 0.0]] | |
| ], | |
| "description": "Diatomic hydrogen fluoride molecule, a simple polar molecule with strong dipole interactions. Scale factor affects bond length." | |
| }, | |
| "LiH": { | |
| "name": "Lithium Hydride", | |
| "enabled": 1, | |
| "formula": "LiH", | |
| "smiles": "[LiH]", | |
| "basis": "sto-3g", | |
| "multiplicity": 1, | |
| "charge": 0, | |
| "spatial_orbitals": 4, | |
| "electron_count": 4, | |
| "default_scale": 1.0, | |
| "GPU_time": 90, | |
| "iterations": 25, | |
| "scale_range": { | |
| "min": 0.5, | |
| "max": 2.5, | |
| "step": 0.05 | |
| }, | |
| "geometry_template": [ | |
| ["Li", [0.0, 0.0, 0.0]], | |
| ["H", [1.6, 0.0, 0.0]] | |
| ], | |
| "description": "Diatomic lithium hydride molecule with ionic bonding properties. Scale factor affects bond length." | |
| } | |
| ,"CH4": { | |
| "name": "Methane", | |
| "enabled": 0, | |
| "formula": "CH₄", | |
| "smiles": "C", | |
| "basis": "sto-3g", | |
| "multiplicity": 1, | |
| "charge": 0, | |
| "spatial_orbitals": 9, | |
| "electron_count": 10, | |
| "default_scale": 1.0, | |
| "GPU_time": 120, | |
| "iterations": 15, | |
| "scale_range": { | |
| "min": 0.1, | |
| "max": 3.0, | |
| "step": 0.05 | |
| }, | |
| "geometry_template": [ | |
| ["C", [0.0, 0.0, 0.0]], | |
| ["H", [1.09, 0.0, 0.0]], | |
| ["H", [-0.363, 1.03, 0.0]], | |
| ["H", [-0.363, -0.515, 0.891]], | |
| ["H", [-0.363, -0.515, -0.891]] | |
| ], | |
| "description": "Tetrahedral methane molecule with single bonds. Scale factor affects the overall size of the molecule." | |
| }, | |
| "CO": { | |
| "name": "Carbon monoxide", | |
| "enabled": 0, | |
| "formula": "CO", | |
| "smiles": "[C-]#[O+]", | |
| "basis": "sto-3g", | |
| "multiplicity": 1, | |
| "charge": 0, | |
| "spatial_orbitals": 10, | |
| "electron_count": 14, | |
| "default_scale": 1.0, | |
| "GPU_time": 180, | |
| "iterations": 15, | |
| "scale_range": { | |
| "min": 0.1, | |
| "max": 3.0, | |
| "step": 0.05 | |
| }, | |
| "geometry_template": [ | |
| ["C", [0.0, 0.0, 0.0]], | |
| ["O", [1.13, 0.0, 0.0]] | |
| ], | |
| "description": "Diatomic carbon monoxide molecule with a triple bond. Scale factor affects the overall size of the molecule." | |
| }, | |
| "N2": { | |
| "name": "Nitrogen molecule", | |
| "enabled": 0, | |
| "formula": "N₂", | |
| "smiles": "N#N", | |
| "basis": "sto-3g", | |
| "multiplicity": 1, | |
| "charge": 0, | |
| "spatial_orbitals": 10, | |
| "electron_count": 14, | |
| "default_scale": 1.0, | |
| "GPU_time": 120, | |
| "iterations": 20, | |
| "scale_range": { | |
| "min": 0.1, | |
| "max": 3.0, | |
| "step": 0.05 | |
| }, | |
| "geometry_template": [ | |
| ["N", [0.0, 0.0, 0.0]], | |
| ["N", [1.1, 0.0, 0.0]] | |
| ], | |
| "description": "Diatomic nitrogen molecule with a triple bond. Scale factor affects the overall size of the molecule." | |
| }, | |
| "NH3": { | |
| "name": "Ammonia", | |
| "enabled": 0, | |
| "formula": "NH₃", | |
| "smiles": "N", | |
| "basis": "sto-3g", | |
| "multiplicity": 1, | |
| "charge": 0, | |
| "spatial_orbitals": 9, | |
| "electron_count": 10, | |
| "default_scale": 1.0, | |
| "GPU_time": 120, | |
| "iterations": 25, | |
| "scale_range": { | |
| "min": 0.1, | |
| "max": 3.0, | |
| "step": 0.05 | |
| }, | |
| "geometry_template": [ | |
| ["N", [0.0, 0.0, 0.0]], | |
| ["H", [1.01, 0.0, 0.0]], | |
| ["H", [-0.505, 0.875, 0.0]], | |
| ["H", [-0.505, -0.875, 0.0]] | |
| ], | |
| "description": "Trigonal pyramidal ammonia molecule with lone pair on nitrogen. Scale factor affects the overall size of the molecule." | |
| } | |
| } | |